4-methoxy-6,6-dimethyl-5-[2-oxo-4-(1H-pyrazol-1-yl)butyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase编号: 200355
• 分子式: C20H26IN3O4
• 平均质量: 499.34261
• 单一同位素质量: 499.09680433
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)CCn1nccc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)CCn1cccn1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C20H26N3O4.HI/c1-23(2)10-6-14-11-17-19(27-13-26-17)20(25-3)18(14)16(23)12-15(24)5-9-22-8-4-7-21-22;/h4,7-8,11,16H,5-6,9-10,12-13H2,1-3H3;1H/q+1;/p-1
• InChIKey: YUWVVGTYQGKKGK-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6,6-dimethyl-5-[2-oxo-4-(1H-pyrazol-1-yl)butyl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC传统名: 4-methoxy-6,6-dimethyl-5-[2-oxo-4-(pyrazol-1-yl)butyl]-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

登记号

• PubChem SID: 164256265
• PubChem CID: 44667814

理论计算性质

• Acid pKa: 16.73977
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.298542
• LogD (pH = 7.4): -2.2984087
• Log P: -2.298407
• 摩尔折射率: 123.161 cm^3
• 极化性: 39.030033 Å^3
• 极化表面积: 62.58 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: I-
• 简要说明: Isomers & Rotamers
• 分类: Rare Derivatives of Natural Compounds