2-{9-bromo-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(3-methoxyphenyl)ethan-1-one hydrobromide

• ChemBase编号: 193955
• 分子式: C21H23Br2NO5
• 平均质量: 529.21902
• 单一同位素质量: 526.99429684
• SMILES: c12C(CC(=O)c3cc(OC)ccc3)N(CCc1c(c1c(c2OC)OCO1)Br)C.Br
• Canonical SMILES: COc1c2C(CC(=O)c3cccc(c3)OC)N(C)CCc2c(c2c1OCO2)Br.Br
• InChI: InChI=1S/C21H22BrNO5.BrH/c1-23-8-7-14-17(19(26-3)21-20(18(14)22)27-11-28-21)15(23)10-16(24)12-5-4-6-13(9-12)25-2;/h4-6,9,15H,7-8,10-11H2,1-3H3;1H
• InChIKey: KBLPDJIOCRJRSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{9-bromo-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(3-methoxyphenyl)ethan-1-one hydrobromide
• IUPAC传统名: 2-{9-bromo-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-(3-methoxyphenyl)ethanone hydrobromide

登记号

• PubChem SID: 164249865
• PubChem CID: 52993783

理论计算性质

• Acid pKa: 15.1616745
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.992972
• LogD (pH = 7.4): 3.545693
• Log P: 3.5601768
• 摩尔折射率: 108.4977 cm^3
• 极化性: 42.060104 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HBr
• 简要说明: Diastereomers
• 分类: Rare Derivatives of Natural Compounds