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

• ChemBase编号: 360597
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(nc2c(cc1CNCC(c1ccccc1)C)cc1c(c2)OCO1)N1CCCC1
• Canonical SMILES: CC(c1ccccc1)CNCc1cc2cc3OCOc3cc2nc1N1CCCC1
• InChI: InChI=1S/C24H27N3O2/c1-17(18-7-3-2-4-8-18)14-25-15-20-11-19-12-22-23(29-16-28-22)13-21(19)26-24(20)27-9-5-6-10-27/h2-4,7-8,11-13,17,25H,5-6,9-10,14-16H2,1H3
• InChIKey: LARLAADTFNVREN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-phenylpropyl)({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• IUPAC传统名: (2-phenylpropyl)({[6-(pyrrolidin-1-yl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl})amine
• 别名: (2-phenylpropyl){[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): 1.6008968
• LogD (pH = 7.4): 2.7292533
• Log P: 4.7988887
• 摩尔折射率: 115.1165 cm^3
• 极化性: 45.615944 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: 5.77
• LOG S: -4.79
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6