4-cyclopropyl-1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-4-methylpyrrolidin-2-one

• ChemBase编号: 713673
• 分子式: C16H17F4NO
• 平均质量: 315.3058928
• 单一同位素质量: 315.12462705
• SMILES: N1(C(=O)CC(C2CC2)(C1)C)Cc1c(C(F)(F)F)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CC(CC1=O)(C)C1CC1)C(F)(F)F
• InChI: InChI=1S/C16H17F4NO/c1-15(11-2-3-11)7-14(22)21(9-15)8-10-6-12(17)4-5-13(10)16(18,19)20/h4-6,11H,2-3,7-9H2,1H3
• InChIKey: MLBVXMAPRTWQGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclopropyl-1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-4-methylpyrrolidin-2-one
• IUPAC传统名: 4-cyclopropyl-1-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-4-methylpyrrolidin-2-one
• 别名: 4-cyclopropyl-1-[5-fluoro-2-(trifluoromethyl)benzyl]-4-methylpyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3999257
• LogD (pH = 7.4): 3.399926
• Log P: 3.399926
• 摩尔折射率: 74.1744 cm^3
• 极化性: 27.511147 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 0
• Log P: 3.39
• LOG S: -4.39
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 4