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

• ChemBase编号: 315405
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(cccc3C)C)C1)CN(C2)C1CCCC1)C(=O)O
• Canonical SMILES: Cc1cccc(c1C(=O)N1C[C@H]2[C@@](C1)(CN(C2)C1CCCC1)C(=O)O)C
• InChI: InChI=1S/C21H28N2O3/c1-14-6-5-7-15(2)18(14)19(24)23-11-16-10-22(17-8-3-4-9-17)12-21(16,13-23)20(25)26/h5-7,16-17H,3-4,8-13H2,1-2H3,(H,25,26)/t16-,21-/m0/s1
• InChIKey: BSTHZHRNSUGUHW-KKSFZXQISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4626563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1755131
• LogD (pH = 7.4): 0.17871438
• Log P: 0.17868108
• 摩尔折射率: 101.095 cm^3
• 极化性: 38.64563 Å^3
• 极化表面积: 60.85 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: 2.73
• LOG S: -4.13
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3