(3aR,6aR)-2-[(2,3-dimethoxyphenyl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 847379
• 分子式: C17H24N2O6S
• 平均质量: 384.44726
• 单一同位素质量: 384.1355075
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H24N2O6S/c1-24-14-6-4-5-12(15(14)25-2)7-18-8-13-9-19(26(3,22)23)11-17(13,10-18)16(20)21/h4-6,13H,7-11H2,1-3H3,(H,20,21)/t13-,17-/m1/s1
• InChIKey: PFVSBJPJVFZTSF-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7223625
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1507125
• LogD (pH = 7.4): -3.2087915
• Log P: -3.151447
• 摩尔折射率: 95.0689 cm^3
• 极化性: 37.934505 Å^3
• 极化表面积: 96.38 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: 7
• 质子供体: 1
• Log P: 0.93
• LOG S: -4.87
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 5