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

• ChemBase编号: 570358
• 分子式: C21H22F4N2O2
• 平均质量: 410.4051928
• 单一同位素质量: 410.16174083
• SMILES: N1(Cc2c(OC(F)(F)F)cccc2)C(=O)CCC1CCNCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNCCC1CCC(=O)N1Cc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C21H22F4N2O2/c22-17-6-3-4-15(12-17)13-26-11-10-18-8-9-20(28)27(18)14-16-5-1-2-7-19(16)29-21(23,24)25/h1-7,12,18,26H,8-11,13-14H2
• InChIKey: XLJWEZFCTRKFTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2624948
• LogD (pH = 7.4): 2.4215245
• Log P: 4.42215
• 摩尔折射率: 96.9265 cm^3
• 极化性: 38.10842 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: 4.24
• LOG S: -4.52
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8