N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)ethane-1-sulfonamide

• ChemBase编号: 317447
• 分子式: C14H17F3N2O3S
• 平均质量: 350.3565896
• 单一同位素质量: 350.09119807
• SMILES: S(=O)(=O)(NC1CC(=O)N(Cc2c(C(F)(F)F)cccc2)C1)CC
• Canonical SMILES: CCS(=O)(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O3S/c1-2-23(21,22)18-11-7-13(20)19(9-11)8-10-5-3-4-6-12(10)14(15,16)17/h3-6,11,18H,2,7-9H2,1H3
• InChIKey: YPKGSGPCUVKIOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)ethane-1-sulfonamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)ethanesulfonamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.394428
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0433881
• LogD (pH = 7.4): 1.0430034
• Log P: 1.043393
• 摩尔折射率: 78.5231 cm^3
• 极化性: 30.281599 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.52
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3