1-[2-(4-fluorophenyl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase编号: 679025
• 分子式: C22H24F4N2O
• 平均质量: 408.4323728
• 单一同位素质量: 408.18247628
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(CCNCc2cccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C22H24F4N2O/c23-19-6-4-16(5-7-19)11-13-28-20(8-9-21(28)29)10-12-27-15-17-2-1-3-18(14-17)22(24,25)26/h1-7,14,20,27H,8-13,15H2
• InChIKey: PKURPVUVVMBRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(4-fluorophenyl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(4-fluorophenyl)ethyl]-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.98293626
• LogD (pH = 7.4): 2.068968
• Log P: 4.157548
• 摩尔折射率: 104.5849 cm^3
• 极化性: 39.18173 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.74
• LOG S: -4.96
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 8