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

• ChemBase编号: 224007
• 分子式: C19H27N3O7S
• 平均质量: 441.49858
• 单一同位素质量: 441.15697122
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)S(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C19H27N3O7S/c1-4-27-19(23)21-7-9-22(10-8-21)30(24,25)18-13-5-6-20(2)11-14(13)15(26-3)16-17(18)29-12-28-16/h4-12H2,1-3H3
• InChIKey: VZYUOARMXKHNBI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279917
• PubChem CID: 49652659

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.0138222985
• LogD (pH = 7.4): 0.51040363
• Log P: 0.5235892
• 摩尔折射率: 108.7852 cm^3
• 极化性: 42.89339 Å^3
• 极化表面积: 97.85 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