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

• ChemBase编号: 325637
• 分子式: C22H25F3N2O2
• 平均质量: 406.4413096
• 单一同位素质量: 406.18681271
• SMILES: N1(C(=O)CCC1CCNCc1ccc(cc1)OC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H25F3N2O2/c1-29-20-8-5-16(6-9-20)14-26-12-11-19-7-10-21(28)27(19)15-17-3-2-4-18(13-17)22(23,24)25/h2-6,8-9,13,19,26H,7,10-12,14-15H2,1H3
• InChIKey: FFIQRWCKWSPOBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3831077
• LogD (pH = 7.4): 1.4053662
• Log P: 3.5685136
• 摩尔折射率: 106.0767 cm^3
• 极化性: 40.151806 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.88
• LOG S: -3.99
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7