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

• ChemBase编号: 568942
• 分子式: C21H22ClF3N2O
• 平均质量: 410.8603896
• 单一同位素质量: 410.13727567
• SMILES: N1(C(=O)CCC1CCNCc1ccc(Cl)cc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1ccc(cc1)CNCCC1CCC(=O)N1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H22ClF3N2O/c22-18-6-4-15(5-7-18)13-26-11-10-19-8-9-20(28)27(19)14-16-2-1-3-17(12-16)21(23,24)25/h1-7,12,19,26H,8-11,13-14H2
• InChIKey: WKMYOSDVORSWDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(4-chlorophenyl)methyl]amino}ethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(4-chlorophenyl)methyl]amino}ethyl)-1-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{2-[(4-chlorobenzyl)amino]ethyl}-1-[3-(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): 1.1511751
• LogD (pH = 7.4): 2.2122943
• Log P: 4.3302298
• 摩尔折射率: 104.4183 cm^3
• 极化性: 39.528614 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: 4.67
• LOG S: -4.88
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7