4-[(dimethylsulfamoyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 413736
• 分子式: C14H18F3N3O3S
• 平均质量: 365.3712296
• 单一同位素质量: 365.10209711
• SMILES: S(=O)(=O)(NC1CC(=O)N(Cc2c(C(F)(F)F)cccc2)C1)N(C)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H18F3N3O3S/c1-19(2)24(22,23)18-11-7-13(21)20(9-11)8-10-5-3-4-6-12(10)14(15,16)17/h3-6,11,18H,7-9H2,1-2H3
• InChIKey: XWWBFFKUGBQPMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylsulfamoyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-[(dimethylsulfamoyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: N,N-dimethyl-N'-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.50212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52568823
• LogD (pH = 7.4): 0.52538955
• Log P: 0.5256936
• 摩尔折射率: 82.2188 cm^3
• 极化性: 31.804499 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.18
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3