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

• ChemBase编号: 619751
• 分子式: C18H23N3
• 平均质量: 281.39532
• 单一同位素质量: 281.18919775
• SMILES: c1(nc2c(cc1CNC1CC1)cccc2C)N1CCCC1
• Canonical SMILES: Cc1cccc2c1nc(N1CCCC1)c(c2)CNC1CC1
• InChI: InChI=1S/C18H23N3/c1-13-5-4-6-14-11-15(12-19-16-7-8-16)18(20-17(13)14)21-9-2-3-10-21/h4-6,11,16,19H,2-3,7-10,12H2,1H3
• InChIKey: CWYFNIFUPIMSRO-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}cyclopropanamine
• IUPAC传统名: N-{[8-methyl-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}cyclopropanamine
• 别名: N-{[8-methyl-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}cyclopropanamine

理论计算性质

Provided by Chembridge

• Log P: 3.99
• LOG S: -3.9
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 87.7628 cm^3
• 极化性: 34.716953 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
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76796156
• LogD (pH = 7.4): 2.3055499
• Log P: 3.776534