N-{[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}cyclopentanamine

• ChemBase编号: 855717
• 分子式: C20H27N3
• 平均质量: 309.44848
• 单一同位素质量: 309.22049788
• SMILES: c1(nc2c(cc1CNC1CCCC1)cccc2C)N1CCCC1
• Canonical SMILES: Cc1cccc2c1nc(N1CCCC1)c(c2)CNC1CCCC1
• InChI: InChI=1S/C20H27N3/c1-15-7-6-8-16-13-17(14-21-18-9-2-3-10-18)20(22-19(15)16)23-11-4-5-12-23/h6-8,13,18,21H,2-5,9-12,14H2,1H3
• InChIKey: OUCLXIXOEHHPCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}cyclopentanamine
• IUPAC传统名: N-{[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}cyclopentanamine
• 别名: N-{[8-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4854448
• LogD (pH = 7.4): 2.612709
• Log P: 4.6656713
• 摩尔折射率: 96.9648 cm^3
• 极化性: 38.41094 Å^3
• 极化表面积: 28.16 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: 2
• 质子供体: 1
• Log P: 5.11
• LOG S: -4.55
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4