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

• ChemBase编号: 532808
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: [C@]12(CN(C(=O)Nc3c(c4ccccc4)cccc3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CNC2)C(=O)O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C20H21N3O3/c24-18(25)20-12-21-10-15(20)11-23(13-20)19(26)22-17-9-5-4-8-16(17)14-6-2-1-3-7-14/h1-9,15,21H,10-13H2,(H,22,26)(H,24,25)/t15-,20-/m0/s1
• InChIKey: RDLOKNBUTIBHPT-YWZLYKJASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2902153
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.62789154
• LogD (pH = 7.4): -0.6257808
• Log P: -0.62577564
• 摩尔折射率: 98.9022 cm^3
• 极化性: 38.91601 Å^3
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.84
• LOG S: -2.48
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 3