![C33H39N5O6 L-Ornithinamid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C33H39N5O6 L-Ornithinamid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI) Ausgewähltes Bild](https://cdn.globalso.com/nvchem/C33H39N5O6-L-Ornithinamide.jpg)
C33H39N5O6 L-Ornithinamid, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)
| Wichtige physikalische Eigenschaften | Wert | Zustand |
| Molekulargewicht | 601,69 | - |
| Siedepunkt (vorhergesagt) | 914,2 ± 65,0 °C | Drücken: 760 Torr |
| Dichte (vorhergesagt) | 1,276 ± 0,06 g/cm3 | Temperatur: 20 °C;Drücken: 760 Torr |
| pKa (vorhergesagt) | 10,63 ± 0,46 | Die sauerste Temperatur: 25 °C |
Kanonisches Lächeln O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)NC(C(=O)NC4=CC=C(C=C4)CO)CCCNC(=O )N)C(C)C
Isomeres LÄCHELN C(OC(N[C@H](C(N[C@H](C(NC1=CC=C(CO)C=C1)=O)CCCNC(N)=O)=O)[ C@H](C)C)=O)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI=1S/C33H39N5O6/c1-20(2)29(38-33(43)44-19-27-25-10-5-3-8-23(25)24-9-4-6-11- 26(24)27)31(41)37-28(12-7-17-35- 32(34)42)30(40)36-22-15-13-21(18-39)14-16- 22/h3-6,8-11,13-16,20,27-29,39H,7,12,17-19H2,1-2H3,(H,36,40)(H,37,41)(H ,38,43)(H3,34,3
5,42)/t28-,29-/m0/s1
InChI-Schlüssel
DALMAZHDNFCDRP-VMPREFPWSA-N
1 Anderer Name für diesen Stoff
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamid (ACI)
Spektren verfügbar
1H-NMR
13C-NMR
| Eigenschaften verfügbar |
| Biologisch |
| Chemisch |
| Dichte |
| Lipinski |
| Strukturbezogen |
| Thermal |
Biologisch
| Eigentum | Wert | Zustand | Quelle |
| Biokonzentrationsfaktor | 809 | pH-Wert 1;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 912 | pH-Wert 2;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 923 | pH-Wert 3;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 924 | pH-Wert 4;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 924 | pH-Wert 5;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 924 | pH-Wert 6;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 924 | pH-Wert 7;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 922 | pH-Wert 8;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 903 | pH-Wert 9;Temperatur: 25 °C | (1) ACD |
| Biokonzentrationsfaktor | 750 | pH-Wert 10;Temperatur: 25 °C | (1) ACD |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemisch
| Eigentum | Wert | Zustand | Quelle |
| Koc | 4040 | pH-Wert 1;Temperatur: 25 °C | (1) ACD |
| Koc | 4550 | pH-Wert 2;Temperatur: 25 °C | (1) ACD |
| Koc | 4610 | pH-Wert 3;Temperatur: 25 °C | (1) ACD |
| Koc | 4620 | pH-Wert 4;Temperatur: 25 °C | (1) ACD |
| Koc | 4620 | pH-Wert 5;Temperatur: 25 °C | (1) ACD |
| Koc | 4620 | pH-Wert 6;Temperatur: 25 °C | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Koc | 4620 | pH-Wert 7;Temperatur: 25 °C | (1) ACD |
| Koc | 4610 | pH-Wert 8;Temperatur: 25 °C | (1) ACD |
| Koc | 4510 | pH-Wert 9;Temperatur: 25 °C | (1) ACD |
| Koc | 3740 | pH-Wert 10;Temperatur: 25 °C | (1) ACD |
| logD | 4.15 | pH-Wert 1;Temperatur: 25 °C | (1) ACD |
| logD | 4.20 | pH-Wert 2;Temperatur: 25 °C | (1) ACD |
| logD | 4.20 | pH-Wert 3;Temperatur: 25 °C | (1) ACD |
| logD | 4.20 | pH-Wert 4;Temperatur: 25 °C | (1) ACD |
| logD | 4.21 | pH-Wert 5;Temperatur: 25 °C | (1) ACD |
| logD | 4.21 | pH-Wert 6;Temperatur: 25 °C | (1) ACD |
| logD | 4.20 | pH-Wert 7;Temperatur: 25 °C | (1) ACD |
| logD | 4.20 | pH-Wert 8;Temperatur: 25 °C | (1) ACD |
| logD | 4.19 | pH-Wert 9;Temperatur: 25 °C | (1) ACD |
| logD | 4.11 | pH-Wert 10;Temperatur: 25 °C | (1) ACD |
| logP | 4,206 ± 0,767 | Temperatur: 25 °C | (1) ACD |
| Massenintrinsische Löslichkeit | 1,7 x 10-4 g/L | Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 2,0 x 10-4 g/L | pH-Wert 1;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,7 x 10-4 g/L | pH-Wert 2;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,7 x 10-4 g/L | pH-Wert 3;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,7 x 10-4 g/L | pH-Wert 4;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,7 x 10-4 g/L | pH-Wert 5;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,7 x 10-4 g/L | pH-Wert 6;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,7 x 10-4 g/L | pH-Wert 7;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,7 x 10-4 g/L | pH-Wert 8;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,7 x 10-4 g/L | pH-Wert 9;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 2,1 x 10-4 g/L | pH-Wert 10;Temperatur: 25 °C | (1) ACD |
| Massenlöslichkeit | 1,7 x 10-4 g/L | Ungepuffertes Wasser pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molare intrinsische Löslichkeit | 2,9 x 10-7 mol/L | Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 3,3 x 10-7 mol/L | pH-Wert 1;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 2,9 x 10-7 mol/L | pH-Wert 2;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 2,9 x 10-7 mol/L | pH-Wert 3;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 2,9 x 10-7 mol/L | pH-Wert 4;Temperatur: 25 °C | (1) ACD |
| Eigentum | Wert | Zustand | Quelle |
| Molare Löslichkeit | 2,9 x 10-7 mol/L | pH-Wert 5;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 2,9 x 10-7 mol/L | pH-Wert 6;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 2,9 x 10-7 mol/L | pH-Wert 7;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 2,9 x 10-7 mol/L | pH-Wert 8;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 2,9 x 10-7 mol/L | pH-Wert 9;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 3,5 x 10-7 mol/L | pH-Wert 10;Temperatur: 25 °C | (1) ACD |
| Molare Löslichkeit | 2,9 x 10-7 mol/L | Ungepuffertes Wasser pH 7,00;Temperatur: 25 °C | (1) ACD |
| Molekulargewicht | 601,69 | ||
| pKa | 10,63 ± 0,46 | Die sauerste Temperatur: 25 °C | (1) ACD |
| pKa | 0,13 ± 0,50 | Grundtemperatur: 25 °C | (1) ACD |
| Dampfdruck | 0 Torr | Temperatur: 25 °C | (1) ACD |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dichte
| Eigentum | Wert | Zustand | Quelle |
| Dichte | 1,276 ± 0,06 g/cm3 | Temperatur: 20 °C;Drücken: 760 Torr | (1) ACD |
| Molares Volumen | 471,2 ± 3,0 cm3/mol | Temperatur: 20 °C;Drücken: 760 Torr | (1) ACD |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eigentum | Wert | Zustand | Quelle |
| Frei drehbare Anleihen | 15 | (1) ACD | |
| H-Akzeptoren | 11 | (1) ACD | |
| H-Spender | 7 | (1) ACD | |
| H-Geber/Akzeptor-Summe | 18 | (1) ACD | |
| logP | 4,206 ± 0,767 | Temperatur: 25 °C | (1) ACD |
| Molekulargewicht | 601,69 |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturbezogen
| Eigentum | Wert | Zustand | Quelle |
| Polaroberfläche | 172 A2 | (1) ACD | |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermal
| Eigentum | Wert | Zustand | Quelle |
| Siedepunkt | 914,2 ± 65,0 °C | Drücken: 760 Torr | (1) ACD |
| Verdampfungsenthalpie | 139,25 ± 3,0 kJ/mol | Drücken: 760 Torr | (1) ACD |
| Flammpunkt | 506,7 ± 34,3 °C | (1) ACD |
(1) Berechnet mit der Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektren verfügbar
1H-NMR
13C-NMR
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