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

• ChemBase编号: 520995
• 分子式: C15H17F3N2O2S
• 平均质量: 346.3678896
• 单一同位素质量: 346.09628345
• SMILES: N1(C(=O)CC(C1)NC(=O)CSC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CSCC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C15H17F3N2O2S/c1-23-9-13(21)19-11-6-14(22)20(8-11)7-10-4-2-3-5-12(10)15(16,17)18/h2-5,11H,6-9H2,1H3,(H,19,21)
• InChIKey: DLAXAGJQNKUTMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.687236
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6529317
• LogD (pH = 7.4): 1.6529315
• Log P: 1.6529317
• 摩尔折射率: 82.5299 cm^3
• 极化性: 30.974026 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.09
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4