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

• ChemBase编号: 834641
• 分子式: C15H17F3N2O3S
• 平均质量: 362.3672896
• 单一同位素质量: 362.09119807
• SMILES: S(=O)(=O)(NC1CC(=O)N(Cc2c(C(F)(F)F)cccc2)C1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O3S/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/h2-6,12,19H,1,7-10H2
• InChIKey: VHLSJGXXOHZNJX-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)prop-2-ene-1-sulfonamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)prop-2-ene-1-sulfonamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-2-propene-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.246905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.417828
• LogD (pH = 7.4): 1.417288
• Log P: 1.4178349
• 摩尔折射率: 82.9372 cm^3
• 极化性: 31.8343 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: 3.03
• LOG S: -2.72
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5