2-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)cyclohexan-1-one

• ChemBase编号: 191739
• 分子式: C20H25NO5
• 平均质量: 359.4162
• 单一同位素质量: 359.17327291
• SMILES: c12C(CC(=O)C3C(=O)CCCC3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2CCCCC2=O)C)cc2c1OCO2
• InChI: InChI=1S/C20H25NO5/c1-21-8-7-12-9-17-19(26-11-25-17)20(24-2)18(12)14(21)10-16(23)13-5-3-4-6-15(13)22/h9,13-14H,3-8,10-11H2,1-2H3
• InChIKey: LHRYYLLPCVOSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)cyclohexan-1-one
• IUPAC传统名: 2-(2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}acetyl)cyclohexan-1-one

登记号

• PubChem SID: 164247649
• PubChem CID: 3840675

理论计算性质

• Acid pKa: 8.555332
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2322545
• LogD (pH = 7.4): 2.9109592
• Log P: 2.9707007
• 摩尔折射率: 96.0411 cm^3
• 极化性: 37.56881 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers & Tautomers
• 分类: Rare Derivatives of Natural Compounds