1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione hydrobromide

• ChemBase编号: 200419
• 分子式: C17H22BrNO5
• 平均质量: 400.26428
• 单一同位素质量: 399.06813481
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CC(=O)C.Br
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CC(=O)C)C)cc2c1OCO2.Br
• InChI: InChI=1S/C17H21NO5.BrH/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14;/h7,13H,4-6,8-9H2,1-3H3;1H
• InChIKey: FCRUSSQGAXRVQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione hydrobromide
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione hydrobromide

登记号

• PubChem SID: 164256329
• PubChem CID: 52993880

理论计算性质

• Acid pKa: 8.913323
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0635064
• LogD (pH = 7.4): 1.7097186
• Log P: 1.7463359
• 摩尔折射率: 84.0409 cm^3
• 极化性: 32.784195 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HBr
• 简要说明: Keto/Enol
• 分类: Derivatives & analogs of Natural Compounds