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

• ChemBase编号: 620178
• 分子式: C15H16F2N2O5S
• 平均质量: 374.3597464
• 单一同位素质量: 374.07479906
• SMILES: [C@@]12([C@H](CN(C(=O)c3c(c(F)ccc3)F)C1)CN(S(=O)(=O)C)C2)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)C(=O)c1cccc(c1F)F
• InChI: InChI=1S/C15H16F2N2O5S/c1-25(23,24)19-6-9-5-18(7-15(9,8-19)14(21)22)13(20)10-3-2-4-11(16)12(10)17/h2-4,9H,5-8H2,1H3,(H,21,22)/t9-,15-/m1/s1
• InChIKey: DFMNXEIXCMQVJR-RFAUZJTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.589117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3704154
• LogD (pH = 7.4): -3.8113651
• Log P: -0.46455762
• 摩尔折射率: 82.9044 cm^3
• 极化性: 32.005497 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: -0.39
• LOG S: -2.91
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 2