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

• ChemBase编号: 187943
• 分子式: C24H31NO4
• 平均质量: 397.50724
• 单一同位素质量: 397.22530848
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)/C=C/C1C(CC(=CC1)C)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)/C=C/C2CC=C(CC2C)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H31NO4/c1-15-5-6-17(16(2)11-15)7-8-19(26)13-20-22-18(9-10-25(20)3)12-21-23(24(22)27-4)29-14-28-21/h5,7-8,12,16-17,20H,6,9-11,13-14H2,1-4H3/b8-7+
• InChIKey: FKYITSOBJSHMDA-BQYQJAHWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243853
• PubChem CID: 5907283

理论计算性质

• Acid pKa: 18.53279
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0091288
• LogD (pH = 7.4): 4.314379
• Log P: 4.4374366
• 摩尔折射率: 115.5645 cm^3
• 极化性: 44.35125 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

分子性质

产品相关信息

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