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

• ChemBase编号: 223387
• 分子式: C21H26N2O6S
• 平均质量: 434.50594
• 单一同位素质量: 434.15115756
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(Cc1ccccc1)CO
• Canonical SMILES: OCC(NS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O6S/c1-23-9-8-16-17(11-23)18(27-2)19-20(29-13-28-19)21(16)30(25,26)22-15(12-24)10-14-6-4-3-5-7-14/h3-7,15,22,24H,8-13H2,1-2H3
• InChIKey: CTIPPFXSLMAPQZ-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}-3-phenylpropane-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}-3-phenylpropane-2-sulfonamido

登记号

• PubChem SID: 164279297
• PubChem CID: 49652189

理论计算性质

• Acid pKa: 9.736458
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0939347
• LogD (pH = 7.4): 1.6175727
• Log P: 1.6325995
• 摩尔折射率: 112.5251 cm^3
• 极化性: 44.455853 Å^3
• 极化表面积: 97.33 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: Derivatives & analogs of Natural Compounds