(3aR,6aR)-2-cyclopentanecarbonyl-5-(2-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 662624
• 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(C(=O)c3c(C)cccc3)C1)CN(C2)C(=O)C1CCCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1C)C(=O)O)C1CCCC1
• InChI: InChI=1S/C21H26N2O4/c1-14-6-2-5-9-17(14)19(25)23-11-16-10-22(12-21(16,13-23)20(26)27)18(24)15-7-3-4-8-15/h2,5-6,9,15-16H,3-4,7-8,10-13H2,1H3,(H,26,27)/t16-,21-/m1/s1
• InChIKey: CMYQSRVAIPOSPK-IIBYNOLFSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-cyclopentanecarbonyl-5-(2-methylbenzoyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-cyclopentanecarbonyl-5-(2-methylbenzoyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(cyclopentylcarbonyl)-5-(2-methylbenzoyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2195115
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6370896
• LogD (pH = 7.4): -1.0827507
• Log P: 1.9373547
• 摩尔折射率: 100.513 cm^3
• 极化性: 38.43598 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 1.67
• LOG S: -3.33
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3