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

• ChemBase编号: 187861
• 分子式: C24H34ClNO4
• 平均质量: 435.98406
• 单一同位素质量: 435.21763625
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/C(CC=C(C)C)(C)C.Cl
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C=C/C(CC=C(C)C)(C)C)C)cc2c1OCO2.Cl
• InChI: InChI=1S/C24H33NO4.ClH/c1-16(2)7-10-24(3,4)11-8-18(26)14-19-21-17(9-12-25(19)5)13-20-22(23(21)27-6)29-15-28-20;/h7-8,11,13,19H,9-10,12,14-15H2,1-6H3;1H/b11-8+
• InChIKey: VJEPYGWCRPSYBS-YGCVIUNWSA-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}-5,5,8-trimethylnona-3,7-dien-2-one hydrochloride
• IUPAC传统名: (3E)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-5,5,8-trimethylnona-3,7-dien-2-one hydrochloride

登记号

• PubChem SID: 164243771
• PubChem CID: 44667324

理论计算性质

• Acid pKa: 18.523146
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.485883
• LogD (pH = 7.4): 4.7911334
• Log P: 4.9141903
• 摩尔折射率: 117.2932 cm^3
• 极化性: 45.080883 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: true

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds