9-hydroxy-8-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dioxaspiro[4.5]dec-8-en-7-one

• ChemBase编号: 215352
• 分子式: C20H23NO7
• 平均质量: 389.39912
• 单一同位素质量: 389.14745208
• SMILES: C1(=C(OC2(OC1=O)CCCC2)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C2=C(O)OC3(OC2=O)CCCC3)C)cc2c1OCO2
• InChI: InChI=1S/C20H23NO7/c1-21-8-5-11-9-12-16(26-10-25-12)17(24-2)13(11)15(21)14-18(22)27-20(28-19(14)23)6-3-4-7-20/h9,15,22H,3-8,10H2,1-2H3
• InChIKey: NSDHFOMTAUWKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-8-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dioxaspiro[4.5]dec-8-en-7-one
• IUPAC传统名: 9-hydroxy-8-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-6,10-dioxaspiro[4.5]dec-8-en-7-one

登记号

• PubChem SID: 164271262
• PubChem CID: 16405954

理论计算性质

• Acid pKa: 6.932757
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.409534
• LogD (pH = 7.4): 2.21791
• Log P: 2.6121862
• 摩尔折射率: 107.589 cm^3
• 极化性: 38.598457 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: Conformers
• 分类: Derivatives & analogs of Natural Compounds