1-[3-(1H-imidazol-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase编号: 426052
• 分子式: C20H25F3N4O
• 平均质量: 394.4339096
• 单一同位素质量: 394.1980461
• SMILES: N1(C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1)CCCn1cncc1
• Canonical SMILES: O=C1CCC(N1CCCn1cncc1)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H25F3N4O/c21-20(22,23)17-4-1-3-16(13-17)14-24-8-7-18-5-6-19(28)27(18)11-2-10-26-12-9-25-15-26/h1,3-4,9,12-13,15,18,24H,2,5-8,10-11,14H2
• InChIKey: QACZAKUXQMCJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-imidazol-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[3-(imidazol-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[3-(1H-imidazol-1-yl)propyl]-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): -1.7388494
• LogD (pH = 7.4): -0.18864684
• Log P: 1.9685984
• 摩尔折射率: 101.8068 cm^3
• 极化性: 38.17879 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.78
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 9