1-(3,4-dimethoxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-ol hydroiodide

• ChemBase编号: 188758
• 分子式: C22H28INO6
• 平均质量: 529.36529
• 单一同位素质量: 529.09613562
• SMILES: c12C(CC(c3cc(c(cc3)OC)OC)O)N(CCc2cc2c(c1OC)OCO2)C.I
• Canonical SMILES: COc1cc(ccc1OC)C(CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)O.I
• InChI: InChI=1S/C22H27NO6.HI/c1-23-8-7-14-10-19-21(29-12-28-19)22(27-4)20(14)15(23)11-16(24)13-5-6-17(25-2)18(9-13)26-3;/h5-6,9-10,15-16,24H,7-8,11-12H2,1-4H3;1H
• InChIKey: GSJOBDJYTGMIFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-ol hydroiodide
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanol hydroiodide

登记号

• PubChem SID: 164244668
• PubChem CID: 52993623

理论计算性质

• Acid pKa: 14.3743725
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.33601075
• LogD (pH = 7.4): 1.9696456
• Log P: 2.3186157
• 摩尔折射率: 108.1775 cm^3
• 极化性: 42.339558 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HI
• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds