1-hydroxy-S-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-methylpropane-2-sulfonamido

• ChemBase编号: 223854
• 分子式: C16H24N2O6S
• 平均质量: 372.43656
• 单一同位素质量: 372.1355075
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(CO)(C)C
• Canonical SMILES: OCC(NS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C)(C)C
• InChI: InChI=1S/C16H24N2O6S/c1-16(2,8-19)17-25(20,21)15-10-5-6-18(3)7-11(10)12(22-4)13-14(15)24-9-23-13/h17,19H,5-9H2,1-4H3
• InChIKey: UITOLJZPMASOAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-hydroxy-S-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-methylpropane-2-sulfonamido
• IUPAC传统名: 1-hydroxy-S-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-2-methylpropane-2-sulfonamido

登记号

• PubChem SID: 164279764
• PubChem CID: 49652542

理论计算性质

• Acid pKa: 9.729022
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.28165072
• LogD (pH = 7.4): 0.24179912
• Log P: 0.2568498
• 摩尔折射率: 92.5443 cm^3
• 极化性: 36.762787 Å^3
• 极化表面积: 97.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds