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

• ChemBase编号: 323094
• 分子式: C22H24F4N2O2
• 平均质量: 424.4317728
• 单一同位素质量: 424.1773909
• SMILES: N1(Cc2cc(C(F)(F)F)ccc2F)C(=O)CCC1CCNCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCCC1CCC(=O)N1Cc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C22H24F4N2O2/c1-30-19-6-2-15(3-7-19)13-27-11-10-18-5-9-21(29)28(18)14-16-12-17(22(24,25)26)4-8-20(16)23/h2-4,6-8,12,18,27H,5,9-11,13-14H2,1H3
• InChIKey: MJUWTWHJOMLYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(2-{[(4-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-[2-fluoro-5-(trifluoromethyl)benzyl]-5-{2-[(4-methoxybenzyl)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): 0.5258096
• LogD (pH = 7.4): 1.5480682
• Log P: 3.7112155
• 摩尔折射率: 106.2931 cm^3
• 极化性: 39.91015 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: 4.02
• LOG S: -4.13
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7