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

• ChemBase编号: 624517
• 分子式: C19H26N2O6
• 平均质量: 378.41954
• 单一同位素质量: 378.17908656
• SMILES: [C@]12([C@@H](CN(C(=O)c3cc(cc(c3)OC)OC)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1cc(OC)cc(c1)OC)C(=O)O
• InChI: InChI=1S/C19H26N2O6/c1-25-5-4-20-9-14-10-21(12-19(14,11-20)18(23)24)17(22)13-6-15(26-2)8-16(7-13)27-3/h6-8,14H,4-5,9-12H2,1-3H3,(H,23,24)/t14-,19-/m1/s1
• InChIKey: SIAVFLIWWUDUHY-AUUYWEPGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6832142
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.5654254
• LogD (pH = 7.4): -2.569616
• Log P: -2.5651813
• 摩尔折射率: 98.5693 cm^3
• 极化性: 37.97091 Å^3
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.87
• 极化表面积: 88.54 Å^2
• 可自由旋转的化学键: 7