4-[(propan-2-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 317154
• 分子式: C15H19F3N2O
• 平均质量: 300.3193696
• 单一同位素质量: 300.1449479
• SMILES: N1(C(=O)CC(C1)NC(C)C)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CC(NC1CC(=O)N(C1)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C15H19F3N2O/c1-10(2)19-12-7-14(21)20(9-12)8-11-5-3-4-6-13(11)15(16,17)18/h3-6,10,12,19H,7-9H2,1-2H3
• InChIKey: IFENFGAFXRIMAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(propan-2-yl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 4-(isopropylamino)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 4-(isopropylamino)-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.71625644
• LogD (pH = 7.4): 0.51019806
• Log P: 2.4264739
• 摩尔折射率: 74.5479 cm^3
• 极化性: 28.113478 Å^3
• 极化表面积: 32.34 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: 3.29
• LOG S: -2.12
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3