[(1-ethylpyrrolidin-2-yl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine

• ChemBase编号: 827269
• 分子式: C22H27N3S
• 平均质量: 365.53488
• 单一同位素质量: 365.19256888
• SMILES: n1c(c(cc2c1c(ccc2)C)CNCC1N(CCC1)CC)c1sccc1
• Canonical SMILES: CCN1CCCC1CNCc1cc2cccc(c2nc1c1cccs1)C
• InChI: InChI=1S/C22H27N3S/c1-3-25-11-5-9-19(25)15-23-14-18-13-17-8-4-7-16(2)21(17)24-22(18)20-10-6-12-26-20/h4,6-8,10,12-13,19,23H,3,5,9,11,14-15H2,1-2H3
• InChIKey: HAZKGOKWKUMRIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethylpyrrolidin-2-yl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• IUPAC传统名: [(1-ethylpyrrolidin-2-yl)methyl]({[8-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl})amine
• 别名: 1-(1-ethyl-2-pyrrolidinyl)-N-{[8-methyl-2-(2-thienyl)-3-quinolinyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.031543497
• LogD (pH = 7.4): 2.3222804
• Log P: 4.8539114
• 摩尔折射率: 109.9015 cm^3
• 极化性: 45.514137 Å^3
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 5.14
• LOG S: -3.5
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 5