2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}(4,5,6,7-2H4)-1H-1,3-benzodiazole

• ChemBase编号: 172199
• 分子式: C16H14F3N3O2S
• 平均质量: 369.3614696
• 单一同位素质量: 369.07588236
• SMILES: c1cccc2c1[nH]c(n2)[S@@](=O)Cc1c(c(ccn1)OCC(F)(F)F)C
• Canonical SMILES: O=[S@](c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m0/s1
• InChIKey: MJIHNNLFOKEZEW-VWLOTQADSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}(4,5,6,7-^2H₄)-1H-1,3-benzodiazole
• IUPAC传统名: 2-[(S)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl](4,5,6,7-^2H₄)-1H-1,3-benzodiazole
• 别名: 2-[(S)-[[3-Methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methyl]sulfinyl]-1H-benzimidazole-d4; (S)-Lansoprazole-d4; Levolansoprazole-d4; (S)-Lansoprazole-d4

登记号

• PubChem SID: 164228109
• PubChem CID: 71749739

理论计算性质

• Acid pKa: 9.34671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.013967
• LogD (pH = 7.4): 3.0283315
• Log P: 3.0328553
• 摩尔折射率: 87.608 cm^3
• 极化性: 34.163445 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform
• 外观: Brown Solid
• 熔点: 73-75°C

安全信息

• 保存条件: -20°C Freezer

详细说明

Toronto Research Chemicals - L175017

The labelled S-enantiomer of Lansoprazole; a gastric proton pump inhibitor. An antiulcerative.

参考文献

• Barradell, L.B., et al.: Drugs, 44, 225 (2000)
• Kim, K., et al.: Clin. Pharmacol. Ther., 72, 90 (2000)
• Niioka, T., et al.: Ther. Drug Monit., 28, 3
• Figgitt, D., et al.: Drugs, 60, 925 (2000)
• Katsuki, H., et al.: Eur. J. Clin. Pharmacol., 57, 709 (2000)