{[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}({[3-(trifluoromethyl)phenyl]methyl})amine

• ChemBase编号: 528202
• 分子式: C23H22F3N3O2
• 平均质量: 429.4348896
• 单一同位素质量: 429.16641162
• SMILES: c1(nc2c(cc1CNCc1cc(C(F)(F)F)ccc1)cc1c(c2)OCO1)N1CCCC1
• Canonical SMILES: FC(c1cccc(c1)CNCc1cc2cc3OCOc3cc2nc1N1CCCC1)(F)F
• InChI: InChI=1S/C23H22F3N3O2/c24-23(25,26)18-5-3-4-15(8-18)12-27-13-17-9-16-10-20-21(31-14-30-20)11-19(16)28-22(17)29-6-1-2-7-29/h3-5,8-11,27H,1-2,6-7,12-14H2
• InChIKey: AVCZFHDZPHTHOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}({[3-(trifluoromethyl)phenyl]methyl})amine
• IUPAC传统名: {[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}({[3-(trifluoromethyl)phenyl]methyl})amine
• 别名: 1-[6-(1-pyrrolidinyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]-N-[3-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2464693
• LogD (pH = 7.4): 3.9669785
• Log P: 5.023103
• 摩尔折射率: 111.8636 cm^3
• 极化性: 42.91436 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.32
• LOG S: -5.56
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5