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

• ChemBase编号: 187839
• 分子式: C21H27NO4
• 平均质量: 357.44338
• 单一同位素质量: 357.19400835
• SMILES: c12C(CC(=O)C3CC=C(CC3)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2CCC(=CC2)C)C)cc2c1OCO2
• InChI: InChI=1S/C21H27NO4/c1-13-4-6-14(7-5-13)17(23)11-16-19-15(8-9-22(16)2)10-18-20(21(19)24-3)26-12-25-18/h4,10,14,16H,5-9,11-12H2,1-3H3
• InChIKey: XPECFPNIEZESQR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243749
• PubChem CID: 3804977

理论计算性质

• Acid pKa: 18.125359
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0286105
• LogD (pH = 7.4): 3.379313
• Log P: 3.5194237
• 摩尔折射率: 100.7465 cm^3
• 极化性: 39.069794 Å^3
• 极化表面积: 48.0 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
• 分类: Rare Derivatives of Natural Compounds