5-(4-hydroxybut-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: 191774
• 分子式: C16H20ClNO4
• 平均质量: 325.7873
• 单一同位素质量: 325.10808581
• SMILES: c12c(c3c(cc2CC[NH+](C1C#CCCO)C)OCO3)OC.[Cl-]
• Canonical SMILES: OCCC#CC1[NH+](C)CCc2c1c(OC)c1c(c2)OCO1.[Cl-]
• InChI: InChI=1S/C16H19NO4.ClH/c1-17-7-6-11-9-13-15(21-10-20-13)16(19-2)14(11)12(17)5-3-4-8-18;/h9,12,18H,4,6-8,10H2,1-2H3;1H
• InChIKey: MEAVQKBLDDQUQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxybut-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-(4-hydroxybut-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: 164247684
• PubChem CID: 44655271

理论计算性质

• Acid pKa: 16.03279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6195411
• LogD (pH = 7.4): 1.5126665
• Log P: 1.5522635
• 摩尔折射率: 90.4382 cm^3
• 极化性: 30.231596 Å^3
• 极化表面积: 52.36 Å^2
• 可自由旋转的化学键: 4
• 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