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

• ChemBase编号: 865495
• 分子式: C22H24F4N2O2
• 平均质量: 424.4317728
• 单一同位素质量: 424.1773909
• SMILES: N1(Cc2c(cc(C(F)(F)F)cc2)F)C(=O)CCC1CCNCCOc1ccccc1
• Canonical SMILES: O=C1CCC(N1Cc1ccc(cc1F)C(F)(F)F)CCNCCOc1ccccc1
• InChI: InChI=1S/C22H24F4N2O2/c23-20-14-17(22(24,25)26)7-6-16(20)15-28-18(8-9-21(28)29)10-11-27-12-13-30-19-4-2-1-3-5-19/h1-7,14,18,27H,8-13,15H2
• InChIKey: DJRPIDXHDYJXJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6156347
• LogD (pH = 7.4): 1.7112006
• Log P: 3.7884634
• 摩尔折射率: 105.7695 cm^3
• 极化性: 39.91446 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.45
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 9