4-(2H-1,3-benzodioxol-5-yl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}butan-2-ol

• ChemBase编号: 193977
• 分子式: C23H27NO6
• 平均质量: 413.46358
• 单一同位素质量: 413.18383759
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(CCc1cc2c(OCO2)cc1)O
• Canonical SMILES: COc1c2c(CCN(C2CC(CCc2ccc3c(c2)OCO3)O)C)cc2c1OCO2
• InChI: InChI=1S/C23H27NO6/c1-24-8-7-15-10-20-22(30-13-29-20)23(26-2)21(15)17(24)11-16(25)5-3-14-4-6-18-19(9-14)28-12-27-18/h4,6,9-10,16-17,25H,3,5,7-8,11-13H2,1-2H3
• InChIKey: SDGLWTATVZQCPU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249887
• PubChem CID: 3779220

理论计算性质

• Acid pKa: 15.187943
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.9200595
• LogD (pH = 7.4): 2.5884979
• Log P: 2.9904215
• 摩尔折射率: 110.374 cm^3
• 极化性: 43.381657 Å^3
• 极化表面积: 69.62 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

• 简要说明: Diastereomers & Conformers
• 分类: Rare Derivatives of Natural Compounds