1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one

• ChemBase编号: 574023
• 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)CCC1CCNCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNCCC1CCC(=O)N1Cc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C22H24F4N2O2/c1-30-19-4-2-3-15(11-19)13-27-10-9-18-7-8-21(29)28(18)14-16-5-6-17(12-20(16)23)22(24,25)26/h2-6,11-12,18,27H,7-10,13-14H2,1H3
• InChIKey: SUINHIZQGAVYKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• IUPAC传统名: 1-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-(2-{[(3-methoxyphenyl)methyl]amino}ethyl)pyrrolidin-2-one
• 别名: 1-[2-fluoro-4-(trifluoromethyl)benzyl]-5-{2-[(3-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): 0.53441304
• LogD (pH = 7.4): 1.608374
• Log P: 3.7112155
• 摩尔折射率: 106.2931 cm^3
• 极化性: 39.910137 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: -4.32
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7