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

• ChemBase编号: 452296
• 分子式: C21H21F5N2O
• 平均质量: 412.396256
• 单一同位素质量: 412.1574044
• SMILES: N1(Cc2c(cc(C(F)(F)F)cc2)F)C(=O)CCC1CCNCc1c(F)cccc1
• Canonical SMILES: O=C1CCC(N1Cc1ccc(cc1F)C(F)(F)F)CCNCc1ccccc1F
• InChI: InChI=1S/C21H21F5N2O/c22-18-4-2-1-3-14(18)12-27-10-9-17-7-8-20(29)28(17)13-15-5-6-16(11-19(15)23)21(24,25)26/h1-6,11,17,27H,7-10,12-13H2
• InChIKey: DOWAOZPOFBHOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-(2-{[(2-fluorophenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 5-{2-[(2-fluorobenzyl)amino]ethyl}-1-[2-fluoro-4-(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): 0.97351694
• LogD (pH = 7.4): 2.4449868
• Log P: 4.0115886
• 摩尔折射率: 100.0463 cm^3
• 极化性: 37.14285 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: 4.24
• LOG S: -4.74
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 7