2-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole

• ChemBase编号: 177324
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c1ccc2c(c1)nc([nH]2)[S@@](=O)Cc1nccc(c1C)OCCCOC
• Canonical SMILES: COCCCOc1ccnc(c1C)C[S@](=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/t25-/m0/s1
• InChIKey: YREYEVIYCVEVJK-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazole
• IUPAC传统名: irsogladine maleate
• 别名: 2-[(S)-[[4-(3-Methoxypropoxy)-3-methyl-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole; S-(-)-Rabeprazole; (S)-Rabeprazole

登记号

• CAS号: 177795-59-4
• PubChem SID: 164233234
• PubChem CID: 10833710

理论计算性质

• Acid pKa: 9.346711
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0682993
• LogD (pH = 7.4): 2.0861723
• Log P: 2.0907433
• 摩尔折射率: 98.0668 cm^3
• 极化性: 39.284637 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - R070525

A partially reversible gastric proton pump inhibitor.

参考文献

• Moda, T., et al.: Lett. Drug Des. Discov., 4, 502 (2007)
• Belaz, K., et al.: J. Pharm. Biomed. Anal., 47, 81 (2007)