(3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 712964
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(nc2c(cc1CNCCCN1C3C=CC(C1)C3)c(ccc2OC)OC)N1CCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CNCCCN1CC3CC1C=C3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C25H34N4O2/c1-30-22-8-9-23(31-2)24-21(22)15-19(25(27-24)28-11-3-4-12-28)16-26-10-5-13-29-17-18-6-7-20(29)14-18/h6-9,15,18,20,26H,3-5,10-14,16-17H2,1-2H3
• InChIKey: AWMIBBKBJWYWRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: (3-{2-azabicyclo[2.2.1]hept-5-en-2-yl}propyl)({[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl})amine
• 别名: 3-(2-azabicyclo[2.2.1]hept-5-en-2-yl)-N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9735677
• LogD (pH = 7.4): 0.75248665
• Log P: 3.1563687
• 摩尔折射率: 126.8361 cm^3
• 极化性: 49.549633 Å^3
• 极化表面积: 49.86 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: 5
• 质子供体: 1
• Log P: 5.01
• LOG S: -3.75
• 极化表面积: 49.86 Å^2
• 可自由旋转的化学键: 7