ethyl[(1-methylpyrrolidin-3-yl)methyl](quinolin-2-ylmethyl)amine

• ChemBase编号: 701388
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: n1c2c(ccc1CN(CC1CN(CC1)C)CC)cccc2
• Canonical SMILES: CCN(Cc1ccc2c(n1)cccc2)CC1CCN(C1)C
• InChI: InChI=1S/C18H25N3/c1-3-21(13-15-10-11-20(2)12-15)14-17-9-8-16-6-4-5-7-18(16)19-17/h4-9,15H,3,10-14H2,1-2H3
• InChIKey: MPTUWFIXZMCCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(1-methylpyrrolidin-3-yl)methyl](quinolin-2-ylmethyl)amine
• IUPAC传统名: ethyl[(1-methylpyrrolidin-3-yl)methyl](quinolin-2-ylmethyl)amine
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-N-(quinolin-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.3664057
• LogD (pH = 7.4): 0.2456352
• Log P: 2.5949721
• 摩尔折射率: 88.3177 cm^3
• 极化性: 35.960262 Å^3
• 极化表面积: 19.37 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: 3
• 质子供体: 0
• Log P: 2.34
• LOG S: -2.26
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 5