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

• ChemBase编号: 420592
• 分子式: C23H27F3N2O2
• 平均质量: 420.4678896
• 单一同位素质量: 420.20246277
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCN1C(CCNCc2cccc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C23H27F3N2O2/c1-30-21-7-3-4-17(15-21)11-13-28-20(8-9-22(28)29)10-12-27-16-18-5-2-6-19(14-18)23(24,25)26/h2-7,14-15,20,27H,8-13,16H2,1H3
• InChIKey: KTUZAOLQHZBKLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-methoxyphenyl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-methoxyphenyl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(3-methoxyphenyl)ethyl]-5-(2-{[3-(trifluoromethyl)benzyl]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): 0.68256307
• LogD (pH = 7.4): 1.7685949
• Log P: 3.8571749
• 摩尔折射率: 110.8317 cm^3
• 极化性: 41.98356 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: 4.52
• LOG S: -4.45
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8