6,7-dimethoxy-3,3-dimethyl-1-phenyl-3,4-dihydroisoquinoline hydrochloride

• ChemBase编号: 184340
• 分子式: C19H22ClNO2
• 平均质量: 331.83648
• 单一同位素质量: 331.13390663
• SMILES: C1(=NC(Cc2c1cc(c(c2)OC)OC)(C)C)c1ccccc1.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CC(N=C2c1ccccc1)(C)C.Cl
• InChI: InChI=1S/C19H21NO2.ClH/c1-19(2)12-14-10-16(21-3)17(22-4)11-15(14)18(20-19)13-8-6-5-7-9-13;/h5-11H,12H2,1-4H3;1H
• InChIKey: VGZALERTSWMDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3,3-dimethyl-1-phenyl-3,4-dihydroisoquinoline hydrochloride
• IUPAC传统名: 6,7-dimethoxy-3,3-dimethyl-1-phenyl-4H-isoquinoline hydrochloride

登记号

• PubChem SID: 164240250
• PubChem CID: 2849207

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7325988
• LogD (pH = 7.4): 4.0836854
• Log P: 4.090634
• 摩尔折射率: 88.8803 cm^3
• 极化性: 34.074158 Å^3
• 极化表面积: 30.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds