[(8-chloroquinolin-2-yl)methyl](methyl)[(1-methylpyrrolidin-2-yl)methyl]amine

• ChemBase编号: 777121
• 分子式: C17H22ClN3
• 平均质量: 303.82968
• 单一同位素质量: 303.1502254
• SMILES: n1c2c(Cl)cccc2ccc1CN(CC1N(CCC1)C)C
• Canonical SMILES: CN(Cc1ccc2c(n1)c(Cl)ccc2)CC1CCCN1C
• InChI: InChI=1S/C17H22ClN3/c1-20(12-15-6-4-10-21(15)2)11-14-9-8-13-5-3-7-16(18)17(13)19-14/h3,5,7-9,15H,4,6,10-12H2,1-2H3
• InChIKey: PSLFRRNVAPTPOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(8-chloroquinolin-2-yl)methyl](methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• IUPAC传统名: [(8-chloroquinolin-2-yl)methyl](methyl)[(1-methylpyrrolidin-2-yl)methyl]amine
• 别名: 1-(8-chloroquinolin-2-yl)-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16555768
• LogD (pH = 7.4): 1.2824713
• Log P: 3.2420228
• 摩尔折射率: 88.0349 cm^3
• 极化性: 35.92331 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.61
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 4