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

• ChemBase编号: 360934
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@]12([C@@H](CN(C(=O)c3cc(cc(c3)C)C)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cc(C)cc(c1)C)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-13-6-14(2)8-15(7-13)17(22)21-10-16-9-20(4-5-25-3)11-19(16,12-21)18(23)24/h6-8,16H,4-5,9-12H2,1-3H3,(H,23,24)/t16-,19-/m1/s1
• InChIKey: ZDELQCCASPTNTR-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3660212
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2244028
• LogD (pH = 7.4): -1.2262945
• Log P: -1.2227254
• 摩尔折射率: 95.7253 cm^3
• 极化性: 36.402462 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.56
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5