(3aR,6aR)-2-(2,5-dimethylbenzoyl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 713992
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(ccc(c3)C)C)C1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)C
• InChI: InChI=1S/C21H28N2O4/c1-14-3-4-15(2)18(9-14)19(24)23-11-16-10-22(17-5-7-27-8-6-17)12-21(16,13-23)20(25)26/h3-4,9,16-17H,5-8,10-13H2,1-2H3,(H,25,26)/t16-,21-/m1/s1
• InChIKey: SOKCJAKSOVOMEI-IIBYNOLFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3644118
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2173369
• LogD (pH = 7.4): -1.2148135
• Log P: -1.2148203
• 摩尔折射率: 103.1573 cm^3
• 极化性: 39.354256 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.55
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 3