C20H21NO4 1-Pyrrolidinecarboxylic asid, 4-hydroxy-2-(hydroxymethyl)-, 9H- fluoren-9-ylmethyl ester, (2S,4R)- (9CI, ACI)
| Priodweddau Ffisegol Allweddol | Gwerth | Cyflwr |
| Pwysau Moleciwlaidd | 339.39 | - |
| Berwbwynt (Rhagweld) | 549.8±40.0 °C | Gwasg: 760 Torr |
| Dwysedd (Rhagweld) | 1.318 ± 0.06 g/cm3 | Tymheredd: 20 °C; Gwasg: 760 Torr |
| pKa (Rhagweld) | 14.53±0.40 | Tymheredd Mwyaf Asidig: 25 °C |
Canonaidd gwenu 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/h1-8,13-14,19,22-23H,9-12
H2/t13-,14+/m0/s1
Allwedd InChI
SCXXARDQPGZAJU-UONOGXRCSA-N
3 Enwau Eraill ar y Sylwedd hwn
Asid 1-Pyrrolidinecarboxylic, 4-hydroxy-2-(hydroxymethyl)-, 9H-fluoren-9-ylmethyl ester, (2S-trans)-(ZCI); 9H-Fluoren-9-ylmethyl (2S, 4R)-4-hydroxy-2-(hydroxymethyl)-1-pyrrolidinecarboxylate (ACI); (3R,5S)-N-Fmoc-3-Hydroxypyrrolidine-5-Methanol
| Eiddo ar gael |
| Biolegol |
| Cemegol |
| Dwysedd |
| Lipinski |
| Strwythur Cysylltiedig |
| Thermol |
Biolegol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Ffactor Bio-ganolbwyntio | 49.6 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 49.6 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 49.6 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 49.6 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 49.6 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 49.6 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 49.6 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 49.6 | pH 8; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 49.6 | pH 9; Tymheredd: 25 °C | (1) ACD |
| Ffactor Bio-ganolbwyntio | 49.6 | pH 10; Tymheredd: 25 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Cemegol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Koc | 569 | pH 1; Tymheredd: 25 °C | (1) ACD |
| Koc | 569 | pH 2; Tymheredd: 25 °C | (1) ACD |
| Koc | 569 | pH 3; Tymheredd: 25 °C | (1) ACD |
| Koc | 569 | pH 4; Tymheredd: 25 °C | (1) ACD |
| Koc | 569 | pH 5; Tymheredd: 25 °C | (1) ACD |
| Koc | 569 | pH 6; Tymheredd: 25 °C | (1) ACD |
| Koc | 569 | pH 7; Tymheredd: 25 °C | (1) ACD |
| Koc | 569 | pH 8; Tymheredd: 25 °C | (1) ACD |
| Koc | 569 | pH 9; Tymheredd: 25 °C | (1) ACD |
| Koc | 569 | pH 10; Tymheredd: 25 °C | (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| logD | 2.53 | pH 1; Tymheredd: 25 °C | (1) ACD |
| logD | 2.53 | pH 2; Tymheredd: 25 °C | (1) ACD |
| logD | 2.53 | pH 3; Tymheredd: 25 °C | (1) ACD |
| logD | 2.53 | pH 4; Tymheredd: 25 °C | (1) ACD |
| logD | 2.53 | pH 5; Tymheredd: 25 °C | (1) ACD |
| logD | 2.53 | pH 6; Tymheredd: 25 °C | (1) ACD |
| logD | 2.53 | pH 7; Tymheredd: 25 °C | (1) ACD |
| logD | 2.53 | pH 8; Tymheredd: 25 °C | (1) ACD |
| logD | 2.53 | pH 9; Tymheredd: 25 °C | (1) ACD |
| logD | 2.53 | pH 10; Tymheredd: 25 °C | (1) ACD |
| logP | 2.534±0.636 | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid Torfol | 0.078 g/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.078 g/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.078 g/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.078 g/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.078 g/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.078 g/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.078 g/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.078 g/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.078 g/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.078 g/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.078 g/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Torfol | 0.078 g/L | Dŵr heb ei glustogi pH 7.00; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Cynhenid molar | 2.3 x 10-4 môl/L | Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 2.3 x 10-4 môl/L | pH 1; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 2.3 x 10-4 môl/L | pH 2; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 2.3 x 10-4 môl/L | pH 3; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 2.3 x 10-4 môl/L | pH 4; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 2.3 x 10-4 môl/L | pH 5; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 2.3 x 10-4 môl/L | pH 6; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 2.3 x 10-4 môl/L | pH 7; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 2.3 x 10-4 môl/L | pH 8; Tymheredd: 25 °C | (1) ACD |
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Hydoddedd Molar | 2.3 x 10-4 môl/L | pH 9; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 2.3 x 10-4 môl/L | pH 10; Tymheredd: 25 °C | (1) ACD |
| Hydoddedd Molar | 2.3 x 10-4 môl/L | Dŵr heb ei glustogi pH 7.00; Tymheredd: 25 °C | (1) ACD |
| Pwysau Moleciwlaidd | 339.39 | ||
| pKa | 14.53±0.40 | Tymheredd Mwyaf Asidig: 25 °C | (1) ACD |
| pKa | -3.10±0.60 | Tymheredd Mwyaf Sylfaenol: 25 °C | (1) ACD |
| Pwysedd Anwedd | 6.35 x 10-13 Torr | Tymheredd: 25 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Dwysedd
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Dwysedd | 1.318 ± 0.06 g/cm3 | Tymheredd: 20 °C; Gwasg: 760 Torr | (1) ACD |
| Cyfrol Molar | 257.3±3.0 cm3/mol | Tymheredd: 20 °C; Gwasg: 760 Torr | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Bondiau Cylchdroadwy | 6 | (1) ACD | |
| H Derbynwyr | 5 | (1) ACD | |
| H Rhoddwyr | 2 | (1) ACD | |
| H Swm Rhoddwr/Derbynnydd | 7 | (1) ACD | |
| logP | 2.534±0.636 | Tymheredd: 25 °C | (1) ACD |
| Pwysau Moleciwlaidd | 339.39 |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Strwythur Cysylltiedig
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Arwynebedd Pegynol | 70.0 A2 | (1) ACD | |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Thermol
| Eiddo | Gwerth | Cyflwr | Ffynhonnell |
| Berwbwynt | 549.8±40.0 °C | Gwasg: 760 Torr | (1) ACD |
| Enthalpi o Anweddu | 87.32 ±3.0 kJ/mol | Gwasg: 760 Torr | (1) ACD |
| Pwynt fflach | 286.3±27.3 °C | (1) ACD |
(1) Wedi'i gyfrifo gan ddefnyddio Meddalwedd Datblygiad Cemeg Uwch (ACD/Labs) V11.02 (© 1994-2023 ACD/Labs)
Sbectra ar gael
1H NMR
13C NMR
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