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

• ChemBase编号: 415823
• 分子式: C21H22F4N2O2
• 平均质量: 410.4051928
• 单一同位素质量: 410.16174083
• SMILES: N1(C(=O)CCC1CCNCc1c(F)cccc1)Cc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(N1Cc1cccc(c1)OC(F)(F)F)CCNCc1ccccc1F
• InChI: InChI=1S/C21H22F4N2O2/c22-19-7-2-1-5-16(19)13-26-11-10-17-8-9-20(28)27(17)14-15-4-3-6-18(12-15)29-21(23,24)25/h1-7,12,17,26H,8-11,13-14H2
• InChIKey: MPBIHJRXKHMYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)-1-{[3-(trifluoromethoxy)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{2-[(2-fluorobenzyl)amino]ethyl}-1-[3-(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): 1.3840781
• LogD (pH = 7.4): 2.855548
• Log P: 4.42215
• 摩尔折射率: 96.9265 cm^3
• 极化性: 38.108105 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: -4.12
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8