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

• ChemBase编号: 223759
• 分子式: C18H27N3O5S
• 平均质量: 397.48908
• 单一同位素质量: 397.16714198
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C18H27N3O5S/c1-4-20-7-9-21(10-8-20)27(22,23)18-13-5-6-19(2)11-14(13)15(24-3)16-17(18)26-12-25-16/h4-12H2,1-3H3
• InChIKey: OYDRYJMXYOQTRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}sulfonyl)piperazine
• IUPAC传统名: 1-ethyl-4-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}piperazine

登记号

• PubChem SID: 164279669
• PubChem CID: 49652467

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.5840673
• LogD (pH = 7.4): 0.64127785
• Log P: 0.67740375
• 摩尔折射率: 102.8904 cm^3
• 极化性: 40.575584 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 3
• 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