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

• ChemBase编号: 619851
• 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)C2(CC2)C)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NC(=O)C1(C)CC1
• InChI: InChI=1S/C17H19F3N2O2/c1-16(6-7-16)15(24)21-12-8-14(23)22(10-12)9-11-4-2-3-5-13(11)17(18,19)20/h2-5,12H,6-10H2,1H3,(H,21,24)
• InChIKey: QYICZFNRLXHSKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.812812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3751674
• LogD (pH = 7.4): 2.3751674
• Log P: 2.3751676
• 摩尔折射率: 81.9499 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: 3.02
• LOG S: -3.19
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4