5-(2-{[2-(4-fluorophenoxy)ethyl]amino}ethyl)-1-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 442505
• 分子式: C22H24F4N2O3
• 平均质量: 440.4311728
• 单一同位素质量: 440.17230552
• SMILES: N1(Cc2c(OC(F)(F)F)cccc2)C(=O)CCC1CCNCCOc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)OCCNCCC1CCC(=O)N1Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C22H24F4N2O3/c23-17-5-8-19(9-6-17)30-14-13-27-12-11-18-7-10-21(29)28(18)15-16-3-1-2-4-20(16)31-22(24,25)26/h1-6,8-9,18,27H,7,10-15H2
• InChIKey: LSTGLWKTUDPMBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1685135
• LogD (pH = 7.4): 2.2620463
• Log P: 4.3417263
• 摩尔折射率: 102.8661 cm^3
• 极化性: 40.66997 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.51
• LOG S: -4.52
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 10