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

• ChemBase编号: 739128
• 分子式: C16H15F3N2O2
• 平均质量: 324.2977096
• 单一同位素质量: 324.10856239
• SMILES: N1(C(=O)CC(C1)NC(=O)C#CC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CC#CC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H15F3N2O2/c1-2-5-14(22)20-12-8-15(23)21(10-12)9-11-6-3-4-7-13(11)16(17,18)19/h3-4,6-7,12H,8-10H2,1H3,(H,20,22)
• InChIKey: DCRHAMDVYFJQJB-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)but-2-ynamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)but-2-ynamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-2-butynamide

理论计算性质

JChem

• Acid pKa: 12.691809
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2811024
• LogD (pH = 7.4): 2.2811005
• Log P: 2.2811027
• 摩尔折射率: 78.6908 cm^3
• 极化性: 28.660385 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.84
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4