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

• ChemBase编号: 479856
• 分子式: C15H19F3N2O3S
• 平均质量: 364.3831696
• 单一同位素质量: 364.10684814
• SMILES: S(=O)(=O)(NC1CC(=O)N(Cc2c(C(F)(F)F)cccc2)C1)CCC
• Canonical SMILES: CCCS(=O)(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O3S/c1-2-7-24(22,23)19-12-8-14(21)20(10-12)9-11-5-3-4-6-13(11)15(16,17)18/h3-6,12,19H,2,7-10H2,1H3
• InChIKey: PCBNHIPDSXYGJE-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)propane-1-sulfonamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)propane-1-sulfonamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-1-propanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.17502
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5659072
• LogD (pH = 7.4): 1.5652701
• Log P: 1.5659153
• 摩尔折射率: 83.0471 cm^3
• 极化性: 32.088253 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -2.9
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3