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

• ChemBase编号: 187929
• 分子式: C25H33NO4
• 平均质量: 411.53382
• 单一同位素质量: 411.24095854
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/C1C(=CCCC1(C)C)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C=C/C2C(=CCCC2(C)C)C)C)cc2c1OCO2
• InChI: InChI=1S/C25H33NO4/c1-16-7-6-11-25(2,3)19(16)9-8-18(27)14-20-22-17(10-12-26(20)4)13-21-23(24(22)28-5)30-15-29-21/h7-9,13,19-20H,6,10-12,14-15H2,1-5H3/b9-8+
• InChIKey: PXGZVCMWRIZPLL-CMDGGOBGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243839
• PubChem CID: 5905192

理论计算性质

• 摩尔折射率: 120.0396 cm^3
• 极化性: 46.193375 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 18.521942
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3091762
• LogD (pH = 7.4): 4.6144266
• Log P: 4.7374835

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds