(3aS,6aS)-2-methyl-5-[3-(trifluoromethyl)benzenesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 616633
• 分子式: C15H17F3N2O4S
• 平均质量: 378.3666896
• 单一同位素质量: 378.08611269
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1cccc(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C15H17F3N2O4S/c1-19-6-11-7-20(9-14(11,8-19)13(21)22)25(23,24)12-4-2-3-10(5-12)15(16,17)18/h2-5,11H,6-9H2,1H3,(H,21,22)/t11-,14-/m0/s1
• InChIKey: PONKGVVOQKRGDU-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-[3-(trifluoromethyl)benzenesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-[3-(trifluoromethyl)benzenesulfonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-{[3-(trifluoromethyl)phenyl]sulfonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.909532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.568852
• LogD (pH = 7.4): -1.5888417
• Log P: -1.5688149
• 摩尔折射率: 83.6526 cm^3
• 极化性: 32.25975 Å^3
• 极化表面积: 77.92 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: 2.5
• LOG S: -6.16
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3