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

• ChemBase编号: 359690
• 分子式: C14H15F3N2O2
• 平均质量: 300.2763096
• 单一同位素质量: 300.10856239
• SMILES: N1(C(=O)CC(C1)NC(=O)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O2/c1-9(20)18-11-6-13(21)19(8-11)7-10-4-2-3-5-12(10)14(15,16)17/h2-5,11H,6-8H2,1H3,(H,18,20)
• InChIKey: KGDKQDBIXMFRTP-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)acetamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)acetamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 1
• Log P: 2.15
• LOG S: -2.0
• 极化表面积: 49.41 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.809398
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.039357
• LogD (pH = 7.4): 1.0393568
• Log P: 1.0393571
• 摩尔折射率: 70.0497 cm^3
• 极化性: 26.107126 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4