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

• ChemBase编号: 456316
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c1(nc2c(cc1CNCc1cc(F)ccc1)cc1c(c2)OCO1)N1CCCC1
• Canonical SMILES: Fc1cccc(c1)CNCc1cc2cc3OCOc3cc2nc1N1CCCC1
• InChI: InChI=1S/C22H22FN3O2/c23-18-5-3-4-15(8-18)12-24-13-17-9-16-10-20-21(28-14-27-20)11-19(16)25-22(17)26-6-1-2-7-26/h3-5,8-11,24H,1-2,6-7,12-14H2
• InChIKey: CBCCGTIJCIOJAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5744565
• LogD (pH = 7.4): 3.3132637
• Log P: 4.2879567
• 摩尔折射率: 106.1063 cm^3
• 极化性: 41.618244 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -4.58
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 5