1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,7-dimethyloct-6-en-1-yn-3-ol

• ChemBase编号: 189412
• 分子式: C22H29NO4
• 平均质量: 371.46996
• 单一同位素质量: 371.20965841
• SMILES: c12c(c3c(cc2CCN(C1C#CC(O)(CCC=C(C)C)C)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C#CC(CCC=C(C)C)(O)C)C)cc2c1OCO2
• InChI: InChI=1S/C22H29NO4/c1-15(2)7-6-10-22(3,24)11-8-17-19-16(9-12-23(17)4)13-18-20(21(19)25-5)27-14-26-18/h7,13,17,24H,6,9-10,12,14H2,1-5H3
• InChIKey: PUGTZMPAXSKRFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,7-dimethyloct-6-en-1-yn-3-ol
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3,7-dimethyloct-6-en-1-yn-3-ol

登记号

• PubChem SID: 164245322
• PubChem CID: 4653391

理论计算性质

• Acid pKa: 13.473646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9679952
• LogD (pH = 7.4): 3.6751032
• Log P: 3.698422
• 摩尔折射率: 107.4489 cm^3
• 极化性: 41.086082 Å^3
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds