4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxylate

• ChemBase编号: 192691
• 分子式: C13H15NO5
• 平均质量: 265.2619
• 单一同位素质量: 265.09502259
• SMILES: c12c(c3c(cc2CC[NH+](C1C(=O)[O-])C)OCO3)OC
• Canonical SMILES: COc1c2OCOc2cc2c1C(C(=O)[O-])[NH+](CC2)C
• InChI: InChI=1S/C13H15NO5/c1-14-4-3-7-5-8-11(19-6-18-8)12(17-2)9(7)10(14)13(15)16/h5,10H,3-4,6H2,1-2H3,(H,15,16)
• InChIKey: YVFCCVOPCOWOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxylate
• IUPAC传统名: 4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-carboxylate

登记号

• PubChem SID: 164248601
• PubChem CID: 3726131

理论计算性质

• Acid pKa: 0.75525284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6128443
• LogD (pH = 7.4): -1.7487674
• Log P: -1.6109227
• 摩尔折射率: 87.8243 cm^3
• 极化性: 25.659277 Å^3
• 极化表面积: 72.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Zwitter-ionic system
• 分类: Rare Derivatives of Natural Compounds