sodium 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide

• ChemBase编号: 179705
• 分子式: C16H14F2N3NaO4S
• 平均质量: 405.3516364
• 单一同位素质量: 405.05707766
• SMILES: c1([n-]c2c(n1)ccc(c2)OC(F)F)S(=O)Cc1c(c(ccn1)OC)OC.[Na+]
• Canonical SMILES: COc1c(OC)ccnc1CS(=O)c1[n-]c2c(n1)ccc(c2)OC(F)F.[Na+]
• InChI: InChI=1S/C16H14F2N3O4S.Na/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1
• InChIKey: YNWDKZIIWCEDEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: sodium 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide
• IUPAC传统名: sodium 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide
• 别名: Pantoloc; Protonix; Pantoprazole Sodium

登记号

• CAS号: 164579-32-2
• PubChem SID: 164235615
• PubChem CID: 23713799

理论计算性质

• Acid pKa: 9.152253
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.170947
• LogD (pH = 7.4): 2.169018
• Log P: 2.1757534
• 摩尔折射率: 90.6627 cm^3
• 极化性: 35.62534 Å^3
• 极化表面积: 83.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

药理学性质

• 生物活性机理: Proton pump (H(+)/K(+) ATPase) inhibitor

产品相关信息

• 成盐信息: Na+
• 应用领域: Antiulcer agent; Used in treatment of gastric acid-related conditions

参考文献

• Eur. Pat., 1986, Byk-Gulden Lomberg, 166 287; CA, 105, 6506c
• Simon, W.A. et al., Biochem. Pharmacol., 1990, 39, 1799, (pharmacol)
• Kromer, W. et al., Drugs of the Future, 1990, 15, 801, (rev)
• Huber, R. et al., J. Chromatogr., 1990, 529, 389, (detn)
• Kromer, W. et al., J. Pharmacol. Exp. Ther., 1990, 254, 129, (activity)
• Hannan, A. et al., Aliment. Pharmacol. Ther., 1992, 6, 373, (clin trial)
• Beil, W. et al., Eur. J. Pharmacol., 1992, 218, 265, (pharmacol)
• Kohl, B. et al., J. Med. Chem., 1992, 35, 1049, (synth, pharmacol)
• Shin, J.M. et al., Biochim. Biophys. Acta, 1993, 1148, 223, (pharmacol)
• Pue, M.A. et al., Eur. J. Clin. Pharmacol., 1993, 44, 575-578, (pharmacokinet, human)
• Classen, M. et al., Aliment. Pharmacol. Ther., Suppl. 1, 1994, 8, 1, (pharmacol, clin trials, rev)
• Fitton, A. et al., Drugs, 1996, 51, 460-482, (rev)
• Martindale, The Extra Pharmacopoeia, 32nd edn., Pharmaceutical Press, 1999, 1207