1-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)piperidin-4-one

• ChemBase编号: 223688
• 分子式: C17H22N2O6S
• 平均质量: 382.43138
• 单一同位素质量: 382.11985743
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCC(=O)CC1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCC(=O)CC1
• InChI: InChI=1S/C17H22N2O6S/c1-18-6-5-12-13(9-18)14(23-2)15-16(25-10-24-15)17(12)26(21,22)19-7-3-11(20)4-8-19/h3-10H2,1-2H3
• InChIKey: BEXRKAJFUSWKGF-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-9-yl}sulfonyl)piperidin-4-one
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}piperidin-4-one

登记号

• PubChem SID: 164279598
• PubChem CID: 49652414

理论计算性质

• Acid pKa: 18.51715
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.2836482
• LogD (pH = 7.4): 0.45377564
• Log P: 0.45643952
• 摩尔折射率: 94.5671 cm^3
• 极化性: 37.340435 Å^3
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 2
• 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