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

• ChemBase编号: 735006
• 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)Cc1cc(cc(c1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(CN2C[C@H]3[C@@](C2)(CN(C3)S(=O)(=O)C)C(=O)O)cc(c1)OC
• InChI: InChI=1S/C17H24N2O6S/c1-24-14-4-12(5-15(6-14)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: LLFIURPPZGYEQT-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.5859244
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1519005
• LogD (pH = 7.4): -3.1969473
• Log P: -3.1524217
• 摩尔折射率: 95.0689 cm^3
• 极化性: 37.93287 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: 0.9
• LOG S: -4.84
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 5