(3aS,6aS)-2-(4-acetylbenzoyl)-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 847466
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: [C@@]12([C@H](CN(C1)C(=O)c1ccc(C(=O)C)cc1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)c1ccc(cc1)C(=O)C)C1CCCC1
• InChI: InChI=1S/C21H26N2O4/c1-14(24)15-6-8-16(9-7-15)19(25)23-11-17-10-22(18-4-2-3-5-18)12-21(17,13-23)20(26)27/h6-9,17-18H,2-5,10-13H2,1H3,(H,26,27)/t17-,21-/m0/s1
• InChIKey: MXNBMBCJGKGZHA-UWJYYQICSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(4-acetylbenzoyl)-5-cyclopentyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(4-acetylbenzoyl)-5-cyclopentyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-(4-acetylbenzoyl)-5-cyclopentylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0963614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2918198
• LogD (pH = 7.4): -1.29047
• Log P: -1.290465
• 摩尔折射率: 101.4154 cm^3
• 极化性: 38.86911 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.68
• LOG S: -3.34
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4