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

• ChemBase编号: 223389
• 分子式: C22H34Cl2N4O7S
• 平均质量: 569.49896
• 单一同位素质量: 568.15252581
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC(=O)N2CCOCC2)CC1.Cl.Cl
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)N1CCN(CC1)CC(=O)N1CCOCC1.Cl.Cl
• InChI: InChI=1S/C22H32N4O7S.2ClH/c1-23-4-3-16-17(13-23)19(30-2)20-21(33-15-32-20)22(16)34(28,29)26-7-5-24(6-8-26)14-18(27)25-9-11-31-12-10-25;;/h3-15H2,1-2H3;2*1H
• InChIKey: GTMZTNDXJKIYRV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279299
• PubChem CID: 52994289

理论计算性质

• 质子受体: 9
• 质子供体: 0
• LogD (pH = 5.5): -1.4029582
• LogD (pH = 7.4): -0.79389524
• Log P: -0.77951187
• 摩尔折射率: 124.9165 cm^3
• 极化性: 49.191956 Å^3
• 极化表面积: 101.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: 2 HCl
• 分类: Derivatives & analogs of Natural Compounds