benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate

• ChemBase编号: 161699
• 分子式: C26H30N2O5
• 平均质量: 450.5268
• 单一同位素质量: 450.21547207
• SMILES: C(=O)([C@@H](NC(=O)OCc1ccccc1)C)N1[C@@H]2[C@H](C[C@H]1C(=O)OCc1ccccc1)CCC2
• Canonical SMILES: O=C(N[C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)OCc1ccccc1)C)OCc1ccccc1
• InChI: InChI=1S/C26H30N2O5/c1-18(27-26(31)33-17-20-11-6-3-7-12-20)24(29)28-22-14-8-13-21(22)15-23(28)25(30)32-16-19-9-4-2-5-10-19/h2-7,9-12,18,21-23H,8,13-17H2,1H3,(H,27,31)/t18-,21-,22-,23-/m0/s1
• InChIKey: FQGLITLMBXNLFN-QGQQZZQASA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]-octahydrocyclopenta[b]pyrrole-2-carboxylate
• IUPAC传统名: benzyl (2S,3aS,6aS)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanoyl]-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
• 别名: (2S,3aS,6aS)-Octahydro-1-[(2S)-1-oxo-2-[[(phenylmethoxy)carbonyl]amino]propyl]cyclopenta[b]pyrrole-2-carboxylic Acid Phenylmethyl Ester; 1-(2-Benzyloxycarbonylamino-1-oxopropyl)octahydrocyclopenta[b]pyrrole-2-carboxylic Acid Benzyl Ester

登记号

• CAS号: 1356382-92-7
• PubChem SID: 162255834
• PubChem CID: 29973507

理论计算性质

• Acid pKa: 13.436174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0307574
• LogD (pH = 7.4): 4.0307574
• Log P: 4.0307574
• 摩尔折射率: 122.1577 cm^3
• 极化性: 48.123325 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Dimethyl Sulfoxide; Methanol
• 外观: Light-Yellow Oil