6,7-dimethoxy-1-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 310357
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c12C(NCCc2cc(c(c1)OC)OC)c1cnccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1cccnc1
• InChI: InChI=1S/C16H18N2O2/c1-19-14-8-11-5-7-18-16(12-4-3-6-17-10-12)13(11)9-15(14)20-2/h3-4,6,8-10,16,18H,5,7H2,1-2H3
• InChIKey: WUIKWQZWQDKESL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-1-(pyridin-3-yl)-1,2,3,4-tetrahydroisoquinoline
• 别名: 6,7-dimethoxy-1-pyridin-3-yl-1,2,3,4-tetrahydroisoquinoline

登记号

• CAS号: 3161-08-8
• MDL号: MFCD00424732

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.68175834
• LogD (pH = 7.4): 1.0536617
• Log P: 1.8227084
• 摩尔折射率: 77.6679 cm^3
• 极化性: 30.295057 Å^3
• 极化表面积: 43.38 Å^2