喷沙西林盐酸盐 | 100410-46-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酰胺类
• 中文名称: 喷沙西林盐酸盐
• 英文名称: benzylpenicillin β-diethylaminoethyl ester hydrochloride
• 英文别名: [2S-(2α,5α,6β)]-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabiscyclo[3,2,0]heptane-2-carboxylic acid 2-(diethylamino)ethyl ester hydrochloride；6β-(2-phenyl-acetylamino)-penicillanic acid-(2-diethylamino-ethyl ester); hydrochloride；6β-(2-Phenyl-acetylamino)-penicillansaeure-(2-diaethylamino-aethylester); Hydrochlorid
• CAS: 100410-46-6
• 化学式: C₂₂H₃₁N₃O₄S*ClH
• 分子量: 470.033
• InChiKey: YWWHLOMNKDQHHE-FLQNVMKHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.08
• 重原子数：
  31.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  78.95
• 氢给体数：
  1.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  喷沙西林盐酸盐 在 sodium iodide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 喷沙西林氢碘酸盐
  参考文献：
  名称：

  Synthesis, isolation, and purification of benzylpenicillin β-diethylaminoethyl ester hydroiodide

  摘要：

  Processes of synthesis, isolation, and purification of benzylpenicillin beta-diethylaminoethyl ester hydroiodide were studied. The optimal conditions of benzylpenicillin esterification with chloroethyldiethylamine in dimetylformamide and acetonitrile were found. Processes for isolation of the target product were developed and its physicochemical properties were studied. Product stabilization conditions providing a stable pH value in solutions of benzylpenicillin beta-diethylaminoethyl ester hydroiodide were found.

  DOI：

  10.1134/s1070427210070128
• 作为产物：
  描述：

  2-二乙氨基氯乙烷盐酸盐 、 Penicillin G sodium 以 N,N-二甲基甲酰胺 为溶剂， 生成 喷沙西林盐酸盐
  参考文献：
  名称：

  Synthesis, isolation, and purification of benzylpenicillin β-diethylaminoethyl ester hydroiodide

  摘要：

  Processes of synthesis, isolation, and purification of benzylpenicillin beta-diethylaminoethyl ester hydroiodide were studied. The optimal conditions of benzylpenicillin esterification with chloroethyldiethylamine in dimetylformamide and acetonitrile were found. Processes for isolation of the target product were developed and its physicochemical properties were studied. Product stabilization conditions providing a stable pH value in solutions of benzylpenicillin beta-diethylaminoethyl ester hydroiodide were found.

  DOI：

  10.1134/s1070427210070128