(3aR,6aR)-2-(4-tert-butylbenzoyl)-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 745771
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1ccc(C(C)(C)C)cc1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(cc1)C(C)(C)C)C(=O)O
• InChI: InChI=1S/C21H30N2O4/c1-20(2,3)16-7-5-15(6-8-16)18(24)23-12-17-11-22(9-10-27-4)13-21(17,14-23)19(25)26/h5-8,17H,9-14H2,1-4H3,(H,25,26)/t17-,21-/m1/s1
• InChIKey: VKDOIBXJLRHUIE-DYESRHJHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1340644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7055928
• LogD (pH = 7.4): -0.7085285
• Log P: -0.70465815
• 摩尔折射率: 104.3088 cm^3
• 极化性: 40.148422 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.42
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6