(3aR,6aS)-5-(2,6-difluorobenzenesulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 581357
• 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)c1c(F)cccc1F
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)S(=O)(=O)c1c(F)cccc1F)C(=O)O
• InChI: InChI=1S/C13H12F2N2O5S/c14-8-2-1-3-9(15)10(8)23(21,22)17-4-7-11(18)16-5-13(7,6-17)12(19)20/h1-3,7H,4-6H2,(H,16,18)(H,19,20)/t7-,13+/m0/s1
• InChIKey: WMNCGJTWAVFTMB-WPPNPWJKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2980607
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.499009
• LogD (pH = 7.4): -3.7408292
• Log P: -0.31431234
• 摩尔折射率: 72.8882 cm^3
• 极化性: 28.568848 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.89
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 2