N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine

• ChemBase编号: 622430
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(nc2c(cc1CNC1c3c(CCC1)cccc3)c(ccc2OC)OC)N1CCCC1
• Canonical SMILES: COc1ccc(c2c1cc(CNC1CCCc3c1cccc3)c(n2)N1CCCC1)OC
• InChI: InChI=1S/C26H31N3O2/c1-30-23-12-13-24(31-2)25-21(23)16-19(26(28-25)29-14-5-6-15-29)17-27-22-11-7-9-18-8-3-4-10-20(18)22/h3-4,8,10,12-13,16,22,27H,5-7,9,11,14-15,17H2,1-2H3
• InChIKey: RJUSGTPUXUNLQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• IUPAC传统名: N-{[5,8-dimethoxy-2-(pyrrolidin-1-yl)quinolin-3-yl]methyl}-1,2,3,4-tetrahydronaphthalen-1-amine
• 别名: N-{[5,8-dimethoxy-2-(1-pyrrolidinyl)-3-quinolinyl]methyl}-1,2,3,4-tetrahydro-1-naphthalenamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2361183
• LogD (pH = 7.4): 3.8058221
• Log P: 5.195472
• 摩尔折射率: 125.2312 cm^3
• 极化性: 49.315296 Å^3
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.85
• LOG S: -5.39
• 极化表面积: 46.62 Å^2
• 可自由旋转的化学键: 4