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

• ChemBase编号: 187668
• 分子式: C26H35NO4
• 平均质量: 425.5604
• 单一同位素质量: 425.25660861
• SMILES: c12C(CC(=O)C3CC=C(CC3)CCC=C(C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2CCC(=CC2)CCC=C(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C26H35NO4/c1-17(2)6-5-7-18-8-10-19(11-9-18)22(28)15-21-24-20(12-13-27(21)3)14-23-25(26(24)29-4)31-16-30-23/h6,8,14,19,21H,5,7,9-13,15-16H2,1-4H3
• InChIKey: VCYLUWWVUJRDTH-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-(4-methylpent-3-en-1-yl)cyclohex-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-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]ethanone

登记号

• PubChem SID: 164243578
• PubChem CID: 3839085

理论计算性质

• Acid pKa: 18.125355
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.688325
• LogD (pH = 7.4): 5.039027
• Log P: 5.179138
• 摩尔折射率: 124.5491 cm^3
• 极化性: 48.035843 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds