C20H21NO4 1-Pyrrolidincarbonsäure, 4-Hydroxy-2- (Hydroxymethyl)-, 9H-Fluoren-9-ylmethylester, (2s, 4r)-(9Ci, ACI)
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 339.39 | - |
| Siedepunkt (vorhergesagt) | 549,8 ± 40,0 ° C. | Drücken Sie: 760 Torr |
| Dichte (vorhergesagt) | 1,318 ± 0,06 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr |
| PKA (vorhergesagt) | 14,53 ± 0,40 | Säurigste Temperatur: 25 ° C |
Kanonisches Lächeln O = C (OCC1C = 2C = CC = CC2C = 3C = CC = CC31) N4CC (O) CC4CO
ISOMERIC SMILES C (OC (= O) N1 [C@H] (CO) C [C @@ H] (O) C1) C2C = 3C (C = 4C2 = CC = CC4) = CC = CC3
Inchi
Inchi = 1S/C20H21NO4/C22-11-13-9-14 (23) 10-21 (13) 20 (24) 25-12-19-17-7-3-1-5-15 (17) 16-6-2-4-8-18 (16) 19/H1-8,14,19,22-23H, 9-12
H2/T13-, 14+/m0/S1
Inchi -Schlüssel
Scxxardqpgzaju-uonogxrcsa-n
3 weitere Namen für diese Substanz
1-Pyrrolidincarboxylsäure, 4-Hydroxy-2- (Hydroxymethyl)-, 9H-Fluoren-9-ylmethylester, (2S-trans)-(ZCI); 9H-fluoren-9-ylmethyl (2s, 4r) -4-hydroxy-2- (hydroxymethyl) -1-pyrrolidincarboxylat (ACI); (3r, 5s) -n-fmoc-3-hydroxypyrrolidin-5-methanol
| Eigenschaften verfügbar |
| Biologisch |
| Chemikalie |
| Dichte |
| Lipinski |
| Struktur verwandt |
| Thermal |
Biologisch
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 49,6 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 49,6 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 49,6 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 49,6 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 49,6 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 49,6 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 49,6 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 49,6 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 49,6 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Biokonzentrationsfaktor | 49,6 | 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 | 569 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Koc | 569 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Koc | 569 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Koc | 569 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Koc | 569 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Koc | 569 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Koc | 569 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Koc | 569 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Koc | 569 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Koc | 569 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| logd | 2.53 | pH 1; Temperatur: 25 ° C. | (1) ACD |
| logd | 2.53 | pH 2; Temperatur: 25 ° C. | (1) ACD |
| logd | 2.53 | pH 3; Temperatur: 25 ° C. | (1) ACD |
| logd | 2.53 | pH 4; Temperatur: 25 ° C. | (1) ACD |
| logd | 2.53 | pH 5; Temperatur: 25 ° C. | (1) ACD |
| logd | 2.53 | pH 6; Temperatur: 25 ° C. | (1) ACD |
| logd | 2.53 | pH 7; Temperatur: 25 ° C. | (1) ACD |
| logd | 2.53 | pH 8; Temperatur: 25 ° C. | (1) ACD |
| logd | 2.53 | pH 9; Temperatur: 25 ° C. | (1) ACD |
| logd | 2.53 | pH 10; Temperatur: 25 ° C. | (1) ACD |
| logp | 2,534 ± 0,636 | Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Massenlöslichkeit | 0,078 g/l | Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,078 g/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,078 g/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,078 g/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,078 g/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,078 g/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,078 g/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,078 g/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,078 g/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,078 g/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,078 g/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Massenlöslichkeit | 0,078 g/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Intrinsische Molflöslichkeit | 2,3 x 10-4 mol/l | Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-4 mol/l | pH 1; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-4 mol/l | pH 2; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-4 mol/l | pH 3; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-4 mol/l | pH 4; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-4 mol/l | pH 5; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-4 mol/l | pH 6; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-4 mol/l | pH 7; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-4 mol/l | pH 8; Temperatur: 25 ° C. | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molare Löslichkeit | 2,3 x 10-4 mol/l | pH 9; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-4 mol/l | pH 10; Temperatur: 25 ° C. | (1) ACD |
| Molare Löslichkeit | 2,3 x 10-4 mol/l | Abgelaufenes Wasser pH 7,00; Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 339.39 | ||
| PKA | 14,53 ± 0,40 | Säurigste Temperatur: 25 ° C | (1) ACD |
| PKA | -3.10 ± 0,60 | Grundlegendste Temperatur: 25 ° C | (1) ACD |
| Dampfdruck | 6,35 x 10-13 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 | 1,318 ± 0,06 g/cm3 | Temperatur: 20 ° C; Drücken Sie: 760 Torr | (1) ACD |
| Molvolumen | 257,3 ± 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 | 6 | (1) ACD | |
| H Akzeptoren | 5 | (1) ACD | |
| H Spender | 2 | (1) ACD | |
| H Spender/Akzeptorsum | 7 | (1) ACD | |
| logp | 2,534 ± 0,636 | Temperatur: 25 ° C. | (1) ACD |
| Molekulargewicht | 339.39 |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Struktur verwandt
| Eigentum | Wert | Zustand | Quelle |
| Polare Oberfläche | 70.0 A2 | (1) ACD | |
(1) Berechnet mithilfe der Software V11.02 (ACD/LABS) (ACD/LABS) (© 1994-2023 ACD/Labs)
Thermal
| Eigentum | Wert | Zustand | Quelle |
| Siedepunkt | 549,8 ± 40,0 ° C. | Drücken Sie: 760 Torr | (1) ACD |
| Enthalpie der Verdampfung | 87,32 ± 3,0 kJ/mol | Drücken Sie: 760 Torr | (1) ACD |
| Flammpunkt | 286,3 ± 27,3 ° 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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