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

• ChemBase编号: 733525
• 分子式: C14H15F3N2O3
• 平均质量: 316.2757096
• 单一同位素质量: 316.10347701
• SMILES: N1(C(=O)CC(C1)NC(=O)CO)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: OCC(=O)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H15F3N2O3/c15-14(16,17)11-4-2-1-3-9(11)6-19-7-10(5-13(19)22)18-12(21)8-20/h1-4,10,20H,5-8H2,(H,18,21)
• InChIKey: WTHZQVUGZMVPQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.101632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.22210887
• LogD (pH = 7.4): 0.2221013
• Log P: 0.22210898
• 摩尔折射率: 71.7519 cm^3
• 极化性: 26.817383 Å^3
• 极化表面积: 69.64 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: 3
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.92
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5