1-cyclododecyl-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-one

• ChemBase编号: 187685
• 分子式: C27H41NO4
• 平均质量: 443.61874
• 单一同位素质量: 443.3035588
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CC1CCCCCCCCCCC1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CC2CCCCCCCCCCC2)C)cc2c1OCO2
• InChI: InChI=1S/C27H41NO4/c1-28-15-14-21-17-24-26(32-19-31-24)27(30-2)25(21)23(28)18-22(29)16-20-12-10-8-6-4-3-5-7-9-11-13-20/h17,20,23H,3-16,18-19H2,1-2H3
• InChIKey: RUWMEGLSJPCIBS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243595
• PubChem CID: 4362573

理论计算性质

• Acid pKa: 18.304405
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.11131
• LogD (pH = 7.4): 6.3822665
• Log P: 6.4939976
• 摩尔折射率: 127.529 cm^3
• 极化性: 50.359394 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: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds