4-hydroxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,5-dioxaspiro[5.5]undec-3-en-2-one

• ChemBase编号: 204842
• 分子式: C21H25NO7
• 平均质量: 403.4257
• 单一同位素质量: 403.16310215
• SMILES: C1(=C(OC2(OC1=O)CCCCC2)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C2=C(O)OC3(OC2=O)CCCCC3)C)cc2c1OCO2
• InChI: InChI=1S/C21H25NO7/c1-22-9-6-12-10-13-17(27-11-26-13)18(25-2)14(12)16(22)15-19(23)28-21(29-20(15)24)7-4-3-5-8-21/h10,16,23H,3-9,11H2,1-2H3
• InChIKey: ZUWKBIMHOKVGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,5-dioxaspiro[5.5]undec-3-en-2-one
• IUPAC传统名: 4-hydroxy-3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1,5-dioxaspiro[5.5]undec-3-en-2-one

登记号

• PubChem SID: 164260752
• PubChem CID: 3704140

理论计算性质

• Acid pKa: 6.9604774
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.862172
• LogD (pH = 7.4): 2.7018912
• Log P: 3.0720427
• 摩尔折射率: 112.19 cm^3
• 极化性: 40.428024 Å^3
• 极化表面积: 86.69 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: Isomers
• 分类: Derivatives & analogs of Natural Compounds