5-[2-hydroxy-3-(2-methoxyphenyl)propyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

• ChemBase编号: 197610
• 分子式: C23H30BrNO5
• 平均质量: 480.392
• 单一同位素质量: 479.13073507
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(Cc1c(OC)cccc1)O.[Br-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(Cc1ccccc1OC)O)[N+](CC2)(C)C.[Br-]
• InChI: InChI=1S/C23H30NO5.BrH/c1-24(2)10-9-16-12-20-22(29-14-28-20)23(27-4)21(16)18(24)13-17(25)11-15-7-5-6-8-19(15)26-3;/h5-8,12,17-18,25H,9-11,13-14H2,1-4H3;1H/q+1;/p-1
• InChIKey: WGCATDWGSNLIIT-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 5-[2-hydroxy-3-(2-methoxyphenyl)propyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide
• IUPAC传统名: 5-[2-hydroxy-3-(2-methoxyphenyl)propyl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium bromide

登记号

• PubChem SID: 164253520
• PubChem CID: 44660694

理论计算性质

• Acid pKa: 14.877499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3973883
• LogD (pH = 7.4): -1.3973881
• Log P: -1.3973885
• 摩尔折射率: 122.3829 cm^3
• 极化性: 43.346832 Å^3
• 极化表面积: 57.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Br-
• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds