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

• ChemBase编号: 697800
• 分子式: C23H24FN3O2
• 平均质量: 393.4539632
• 单一同位素质量: 393.18525524
• SMILES: c1(nc2c(cc1CNCCc1cc(F)ccc1)cc1c(c2)OCO1)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)CCNCc1cc2cc3OCOc3cc2nc1N1CCCC1
• InChI: InChI=1S/C23H24FN3O2/c24-19-5-3-4-16(10-19)6-7-25-14-18-11-17-12-21-22(29-15-28-21)13-20(17)26-23(18)27-8-1-2-9-27/h3-5,10-13,25H,1-2,6-9,14-15H2
• InChIKey: DQPKJEOTXCRLQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4271172
• LogD (pH = 7.4): 2.7433875
• Log P: 4.5766177
• 摩尔折射率: 110.8613 cm^3
• 极化性: 43.386322 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.52
• LOG S: -5.03
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6