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

• ChemBase编号: 417455
• 分子式: C24H27F3N4O
• 平均质量: 444.4925896
• 单一同位素质量: 444.21369616
• SMILES: c1(nc2c(n1C)cccc2)CCN1C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(N1CCc1nc2c(n1C)cccc2)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H27F3N4O/c1-30-21-8-3-2-7-20(21)29-22(30)12-14-31-19(9-10-23(31)32)11-13-28-16-17-5-4-6-18(15-17)24(25,26)27/h2-8,15,19,28H,9-14,16H2,1H3
• InChIKey: OZSPWCWUMZSIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-methyl-1,3-benzodiazol-2-yl)ethyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-methyl-1H-benzimidazol-2-yl)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): 0.19652215
• LogD (pH = 7.4): 1.4549586
• Log P: 3.5462983
• 摩尔折射率: 117.4471 cm^3
• 极化性: 45.49939 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.06
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8