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

• ChemBase编号: 625769
• 分子式: C18H24N2O5S
• 平均质量: 380.45856
• 单一同位素质量: 380.14059288
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)C(=O)CCc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C18H24N2O5S/c1-13-3-5-14(6-4-13)7-8-16(21)19-9-15-10-20(26(2,24)25)12-18(15,11-19)17(22)23/h3-6,15H,7-12H2,1-2H3,(H,22,23)/t15-,18-/m1/s1
• InChIKey: VSIFGEZHDOKCFJ-CRAIPNDOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8629525
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4532366
• LogD (pH = 7.4): -3.0441473
• Log P: 0.18819395
• 摩尔折射率: 96.1652 cm^3
• 极化性: 38.006027 Å^3
• 极化表面积: 94.99 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.5
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 4