5-(3-hydroxy-3,5-dimethylhex-1-yn-1-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

• ChemBase编号: 192364
• 分子式: C20H28ClNO4
• 平均质量: 381.89362
• 单一同位素质量: 381.17068606
• SMILES: c12c(c3c(cc2CC[NH+](C1C#CC(CC(C)C)(O)C)C)OCO3)OC.[Cl-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CC(CC(C)C)(O)C)[NH+](CC2)C.[Cl-]
• InChI: InChI=1S/C20H27NO4.ClH/c1-13(2)11-20(3,22)8-6-15-17-14(7-9-21(15)4)10-16-18(19(17)23-5)25-12-24-16;/h10,13,15,22H,7,9,11-12H2,1-5H3;1H
• InChIKey: BCNRPISRJQFYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3,5-dimethylhex-1-yn-1-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride
• IUPAC传统名: 5-(3-hydroxy-3,5-dimethylhex-1-yn-1-yl)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium chloride

登记号

• PubChem SID: 164248274
• PubChem CID: 44656396

理论计算性质

• Acid pKa: 13.475994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.484435
• LogD (pH = 7.4): 3.191545
• Log P: 3.2148643
• 摩尔折射率: 108.4138 cm^3
• 极化性: 37.5797 Å^3
• 极化表面积: 52.36 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: Cl-
• 分类: Derivatives & analogs of Natural Compounds