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

• ChemBase编号: 458761
• 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(C(=O)c3c(cc(cc3)C)C)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: Cc1ccc(c(c1)C)C(=O)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H22N2O5S/c1-11-4-5-14(12(2)6-11)15(20)18-7-13-8-19(25(3,23)24)10-17(13,9-18)16(21)22/h4-6,13H,7-10H2,1-3H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: ICKVYVHFFMFVDR-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7357862
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4873664
• LogD (pH = 7.4): -3.0138254
• Log P: 0.2768813
• 摩尔折射率: 92.554 cm^3
• 极化性: 35.89826 Å^3
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.5
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2