![C41H39NO6 1-Pyrrolidincarboxylsäure, 2-[[Bis (4-methoxyphenyl) phenylmethoxy] -4-4-hydroxy-, 9h-fluoren-9-ylmethylester, (2S, 4R)-(9 CI, ACI))](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C41H39NO6 1-Pyrrolidincarboxylsäure, 2-[Bis (4-methoxyphenyl) phenylmethoxy] -4-hydroxy-](https://cdn.globalso.com/nvchem/C41H39NO6-1-Pyrrolidinecarboxylic-acid.jpg)
C41H39NO6 1-Pyrrolidincarboxylsäure, 2-[[Bis (4-methoxyphenyl) phenylmethoxy] -4-4-hydroxy-, 9h-fluoren-9-ylmethylester, (2S, 4R)-(9 CI, ACI))
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 641.75 | - |
| Siedepunkt (vorhergesagt) | 768,7 ± 60,0 ° C. | Drücken Sie: 760 Torr |
| Dichte (vorhergesagt) | 1,237 ± 0,06 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr |
| PKA (vorhergesagt) | 14,50 ± 0,40 | Säurigste Temperatur: 25 ° C |
Kanonisches Lächeln O = C (OCC1C = 2C = CC = CC2C = 3C = CC = CC31) N4CC (O) CC4COC (C = 5C = CC = CC5) (C6 = CC = C (OC) C = C6) C7 = C (OC) C = C7
Isomerales Lächeln C (OC [C@H] 1N (C (OCC2C = 3C (C = 4C2 = CC = CC4) = CC = CC3) = O) C [C@H] (O) C1) (C5 = CC = C (OC) C5) (C6 = C (OC) c = C6) CC7 = CC = C.
Inchi
InChI=1S/C41H39NO6/c1-45-33-20-16-29(17-21-33)41(28-10-4-3-5-11-28,30-18-22-34(46-2)23-19-30)48-26-31-24-32(43)25-42(31)40( 44) 47-27-39-37-14-8-6-12-35 (37) 36-13-7-9-15-38 (36) 39/H3-23,31-32,39,43H, 24-27H2,1-2H3/T31-, 32+/M0/S1
Inchi -Schlüssel
QPXSKGJQEBDWES-AJQTZOPKSA-N
2 andere Namen für diese Substanz
1-pyrrolidinkarboxylsäure, 2-[Bis (4-methoxyphenyl) phenylmethoxy] -4-hydroxy-, 9h-fluoren-9-ylmethylester, (2S-trans)-(ZCI); 9H-Fluoren-9-ylmethyl (2s, 4r) -2-[[Bis (4-methoxyphenyl) phenylmethoxy] -4-4-Hydroxy-1-Pyrrolidinekarboxyboxylat (ACI))
| Eigenschaften verfügbar |
| Biologisch |
| Chemikalie |
| Dichte |
| Lipinski |
| Struktur verwandt |
| Thermal |
Biologisch
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 1,00 x 106 | pH 10; Temperatur: 25 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Chemikalie
| Eigentum | Wert | Zustand | Quelle |
| Koc | 7,70 x 105 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Koc | 7,70 x 105 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| logd | 8.29 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| logd | 8.29 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logp | 8,289 ± 0,729 | Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Massenlöslichkeit | 4,7 x 10-6 g/l | Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,7 x 10-6 g/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,7 x 10-6 g/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,7 x 10-6 g/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,7 x 10-6 g/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,7 x 10-6 g/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,7 x 10-6 g/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,7 x 10-6 g/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,7 x 10-6 g/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,7 x 10-6 g/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,7 x 10-6 g/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 4,7 x 10-6 g/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Molflöslichkeit | 7,3 x 10-9 mol/l | Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,3 x 10-9 mol/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,3 x 10-9 mol/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,3 x 10-9 mol/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,3 x 10-9 mol/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,3 x 10-9 mol/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,3 x 10-9 mol/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,3 x 10-9 mol/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,3 x 10-9 mol/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molare Löslichkeit | 7,3 x 10-9 mol/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,3 x 10-9 mol/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 7,3 x 10-9 mol/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 641.75 | ||
| PKA | 14,50 ± 0,40 | Säurigste Temperatur: 25 ° C | (1) ACD |
| PKA | -3,24 ± 0,60 | Grundlegendste Temperatur: 25 ° C | (1) ACD |
| Dampfdruck | 7,42 x 10-25 Torr | Temperatur: 25 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Dichte
| Eigentum | Wert | Zustand | Quelle |
| Dichte | 1,237 ± 0,06 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
| Molvolumen | 518,4 ± 3,0 cm3/mol | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Lipinski
| Eigentum | Wert | Zustand | Quelle |
| Frei rotierbare Bindungen | 12 | (1) ACD | |
| H Akzeptoren | 7 | (1) ACD | |
| H Spender | 1 | (1) ACD | |
| H Spender/Akzeptorsum | 8 | (1) ACD | |
| logp | 8,289 ± 0,729 | Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 641.75 |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Struktur verwandt
| Eigentum | Wert | Zustand | Quelle |
| Polare Oberfläche | 77,5 A2 | (1) ACD | |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Thermal
| Eigentum | Wert | Zustand | Quelle |
| Siedepunkt | 768,7 ± 60,0 ° C. | Drücken Sie: 760 Torr | (1) ACD |
| Enthalpie der Verdampfung | 117,42 ± 3,0 kJ/mol | Drücken Sie: 760 Torr | (1) ACD |
| Flammpunkt | 418,7 ± 32,9 ° C. | (1) ACD |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H NMR
13c nmr
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