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

• ChemBase编号: 555864
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1cc(c(cc1)C)C)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccc(c(c1)C)C)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-12-3-4-14(7-13(12)2)16(22)20-9-15-8-19(5-6-21)10-18(15,11-20)17(23)24/h3-4,7,15,21H,5-6,8-11H2,1-2H3,(H,23,24)/t15-,18-/m1/s1
• InChIKey: XMVIEEUGDZESLY-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1690865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8668514
• LogD (pH = 7.4): -1.8705852
• Log P: -1.865854
• 摩尔折射率: 90.9741 cm^3
• 极化性: 34.496937 Å^3
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.44
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 4