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

• ChemBase编号: 223577
• 分子式: C18H27N3O6S
• 平均质量: 413.48848
• 单一同位素质量: 413.1620566
• SMILES: S(=O)(=O)(c1c2c(c(c3c1CCN(C3)C)OC)OCO2)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)S(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C18H27N3O6S/c1-19-4-3-13-14(11-19)15(25-2)16-17(27-12-26-16)18(13)28(23,24)21-7-5-20(6-8-21)9-10-22/h22H,3-12H2,1-2H3
• InChIKey: LFXZQWYNERVPOD-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]ethan-1-ol
• 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)ethanol

登记号

• PubChem SID: 164279487
• PubChem CID: 49652333

理论计算性质

• Acid pKa: 15.593096
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -1.3527308
• LogD (pH = 7.4): -0.39239463
• Log P: -0.36950624
• 摩尔折射率: 104.4341 cm^3
• 极化性: 41.23641 Å^3
• 极化表面积: 91.78 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