6-hydroxy-5-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-2,2-dimethyl-2,4-dihydro-1,3-dioxin-4-one

• ChemBase编号: 205156
• 分子式: C18H21NO7
• 平均质量: 363.36184
• 单一同位素质量: 363.13180202
• SMILES: C1(=C(OC(OC1=O)(C)C)O)C1c2c(c3c(cc2CCN1C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C2=C(O)OC(OC2=O)(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C18H21NO7/c1-18(2)25-16(20)12(17(21)26-18)13-11-9(5-6-19(13)3)7-10-14(15(11)22-4)24-8-23-10/h7,13,20H,5-6,8H2,1-4H3
• InChIKey: LNUFPDIUXMKJKQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164261066
• PubChem CID: 3312370

理论计算性质

• Acid pKa: 6.915063
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5937566
• LogD (pH = 7.4): 1.3814101
• Log P: 1.7914113
• 摩尔折射率: 100.4536 cm^3
• 极化性: 35.65401 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