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

• ChemBase编号: 604285
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: N1(C(=O)CC(NC(=O)C2CCC2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(C1CCC1)NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)14-7-2-1-4-12(14)9-22-10-13(8-15(22)23)21-16(24)11-5-3-6-11/h1-2,4,7,11,13H,3,5-6,8-10H2,(H,21,24)
• InChIKey: UPUYBYQDCSKMRD-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)cyclobutanecarboxamide
• IUPAC传统名: N-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)cyclobutanecarboxamide
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.863699
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2637217
• LogD (pH = 7.4): 2.2637217
• Log P: 2.263722
• 摩尔折射率: 82.0499 cm^3
• 极化性: 30.842087 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: 3.06
• LOG S: -3.27
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4