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

• ChemBase编号: 527597
• 分子式: C18H26N2O5S
• 平均质量: 382.47444
• 单一同位素质量: 382.15624294
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cc(c(cc1C)OC)C)C(=O)O
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C18H26N2O5S/c1-12-6-16(25-3)13(2)5-14(12)7-19-8-15-9-20(26(4,23)24)11-18(15,10-19)17(21)22/h5-6,15H,7-11H2,1-4H3,(H,21,22)/t15-,18-/m1/s1
• InChIKey: JXUGBGISJFJENK-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.011919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9683306
• LogD (pH = 7.4): -1.9785137
• Log P: -1.9678489
• 摩尔折射率: 98.6881 cm^3
• 极化性: 38.899033 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 2.02
• LOG S: -5.78
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4