(3aR,6aS)-5-(3,4-difluorobenzenesulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 747939
• 分子式: C13H12F2N2O5S
• 平均质量: 346.3065864
• 单一同位素质量: 346.04349893
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)C(=O)NC2)C(=O)O)c1cc(c(cc1)F)F
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)S(=O)(=O)c1ccc(c(c1)F)F)C(=O)O
• InChI: InChI=1S/C13H12F2N2O5S/c14-9-2-1-7(3-10(9)15)23(21,22)17-4-8-11(18)16-5-13(8,6-17)12(19)20/h1-3,8H,4-6H2,(H,16,18)(H,19,20)/t8-,13+/m0/s1
• InChIKey: FZAVJVSXKUBZGX-ISVAXAHUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aS)-5-(3,4-difluorobenzenesulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aS)-5-(3,4-difluorobenzenesulfonyl)-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aS*)-5-[(3,4-difluorophenyl)sulfonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• 极化性: 28.564123 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.2651894
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5301511
• LogD (pH = 7.4): -3.747563
• Log P: -0.31431234
• 摩尔折射率: 72.8882 cm^3

Provided by Chembridge

• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.42