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

• ChemBase编号: 864276
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)C(=O)Cc1cc(ccc1)C)C(=O)O
• Canonical SMILES: Cc1cccc(c1)CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H22N2O5S/c1-12-4-3-5-13(6-12)7-15(20)18-8-14-9-19(25(2,23)24)11-17(14,10-18)16(21)22/h3-6,14H,7-11H2,1-2H3,(H,21,22)/t14-,17-/m1/s1
• InChIKey: KAPCCBFTKKPORE-RHSMWYFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8073401
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9514842
• LogD (pH = 7.4): -3.5153725
• Log P: -0.25637472
• 摩尔折射率: 91.5642 cm^3
• 极化性: 36.176067 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.96
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 3