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

• ChemBase编号: 414681
• 分子式: C17H19F3N2O2
• 平均质量: 340.3401696
• 单一同位素质量: 340.13986252
• SMILES: N1(C(=O)CC(C1)NC(=O)CC1CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F)CC1CC1
• InChI: InChI=1S/C17H19F3N2O2/c18-17(19,20)14-4-2-1-3-12(14)9-22-10-13(8-16(22)24)21-15(23)7-11-5-6-11/h1-4,11,13H,5-10H2,(H,21,23)
• InChIKey: ZOMLMIHVZOCBHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914615
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0077546
• LogD (pH = 7.4): 2.0077546
• Log P: 2.0077548
• 摩尔折射率: 82.024 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.35
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5