5-[2-(benzylamino)ethyl]-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 433875
• 分子式: C21H22F4N2O
• 平均质量: 394.4057928
• 单一同位素质量: 394.16682621
• SMILES: N1(Cc2c(cc(C(F)(F)F)cc2)F)C(=O)CCC1CCNCc1ccccc1
• Canonical SMILES: O=C1CCC(N1Cc1ccc(cc1F)C(F)(F)F)CCNCc1ccccc1
• InChI: InChI=1S/C21H22F4N2O/c22-19-12-17(21(23,24)25)7-6-16(19)14-27-18(8-9-20(27)28)10-11-26-13-15-4-2-1-3-5-15/h1-7,12,18,26H,8-11,13-14H2
• InChIKey: SZCOXNOAEXXBHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(benzylamino)ethyl]-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-[2-(benzylamino)ethyl]-1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-[2-(benzylamino)ethyl]-1-[2-fluoro-4-(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): 0.67335147
• LogD (pH = 7.4): 1.6237594
• Log P: 3.8688867
• 摩尔折射率: 99.8299 cm^3
• 极化性: 37.35556 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.1
• LOG S: -4.46
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7