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

• ChemBase编号: 524082
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: [C@]12([C@@H](CN(C1)C(=O)CCc1ccc(cc1)OC)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)CCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C19H26N2O5/c1-26-16-5-2-14(3-6-16)4-7-17(23)21-11-15-10-20(8-9-22)12-19(15,13-21)18(24)25/h2-3,5-6,15,22H,4,7-13H2,1H3,(H,24,25)/t15-,19-/m1/s1
• InChIKey: ARBOKFMMRVUFNX-DNVCBOLYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2369525
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.626778
• LogD (pH = 7.4): -2.630138
• Log P: -2.6255844
• 摩尔折射率: 96.0073 cm^3
• 极化性: 37.396793 Å^3
• 极化表面积: 90.31 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: 6
• 质子供体: 2
• Log P: 1.47
• LOG S: -3.1
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 7