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

• ChemBase编号: 223729
• 分子式: C17H25N3O5S
• 平均质量: 383.4625
• 单一同位素质量: 383.15149192
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC1)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H25N3O5S/c1-18-6-8-20(9-7-18)26(21,22)17-12-4-5-19(2)10-13(12)14(23-3)15-16(17)25-11-24-15/h4-11H2,1-3H3
• InChIKey: RKEVJGUVSJNOSS-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)-4-methylpiperazine
• IUPAC传统名: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-ylsulfonyl}-4-methylpiperazine

登记号

• PubChem SID: 164279639
• PubChem CID: 49652446

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.76994926
• LogD (pH = 7.4): 0.29353282
• Log P: 0.32059577
• 摩尔折射率: 98.1418 cm^3
• 极化性: 38.743927 Å^3
• 极化表面积: 71.55 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