(3aS,6aS)-2-[(2-phenoxyphenyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 774988
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: [C@]12(CN(C(=O)Nc3c(Oc4ccccc4)cccc3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CNC2)C(=O)O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C20H21N3O4/c24-18(25)20-12-21-10-14(20)11-23(13-20)19(26)22-16-8-4-5-9-17(16)27-15-6-2-1-3-7-15/h1-9,14,21H,10-13H2,(H,22,26)(H,24,25)/t14-,20-/m0/s1
• InChIKey: TXQAGDJHTWIKKD-XOBRGWDASA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-[(2-phenoxyphenyl)carbamoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-[(2-phenoxyphenyl)carbamoyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-{[(2-phenoxyphenyl)amino]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8296764
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.77338785
• LogD (pH = 7.4): -0.7727221
• Log P: -0.7726795
• 摩尔折射率: 100.0068 cm^3
• 极化性: 38.319454 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.77
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 4