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

• ChemBase编号: 484149
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1ccc(C(=O)NC)cc1)C(=O)O
• Canonical SMILES: CNC(=O)c1ccc(cc1)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H23N3O5S/c1-18-15(21)13-5-3-12(4-6-13)7-19-8-14-9-20(26(2,24)25)11-17(14,10-19)16(22)23/h3-6,14H,7-11H2,1-2H3,(H,18,21)(H,22,23)/t14-,17-/m1/s1
• InChIKey: NYYQLHKOMRSJEP-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-5-{[4-(methylcarbamoyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-5-{[4-(methylcarbamoyl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-{4-[(methylamino)carbonyl]benzyl}-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8574247
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.762103
• LogD (pH = 7.4): -3.7889965
• Log P: -3.7623394
• 摩尔折射率: 96.1176 cm^3
• 极化性: 37.568596 Å^3
• 极化表面积: 107.02 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: 6
• 质子供体: 2
• Log P: -0.17
• LOG S: -3.15
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 4