| 892860-37-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酯类和类似物
• CAS: 892860-37-6
• 化学式: C₅₉H₇₉N₃O₁₆
• 分子量: 1086.29
• InChiKey: XPNABHGGJNNMPV-KVRDMQIXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.3
• 重原子数：
  78.0
• 可旋转键数：
  17.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.58
• 拓扑面积：
  222.35
• 氢给体数：
  1.0
• 氢受体数：
  17.0

反应信息

• 作为反应物：
  描述：

  在 palladium dihydroxide acetate buffer 、 氢气 作用下， 以 乙醇 、 水 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  A new type of ketolide bearing an N-aryl-alkyl acetamide moiety at the C-9 iminoether: Synthesis and structure–activity relationships (2)

  摘要：

  A new type of ketolide bearing an N-aryl-alkyl acetamide moiety at the C-9 iminoether and its analogues were prepared, and their antibacterial activities and pharmacokinetic properties were evaluated. We found that the introduction of all (R)-alkyl group between the amide and iminoether groups could improve the pharmacokinetic properties while maintaining the activity against erythromycin-resistant Streptococcus pneumoniae. Among the ketolides prepared with the (R)-alkyl group, compound 5p with an N-(3-quinoxalin-6-yl-propyl)-propionamide moiety was found to have in vivo efficacy comparable to CAM with potent in vitro antibacterial activities against the key respiratory pathogens including Haemophilus influenzae and erythromycin-resistant S. pneumoniae. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.01.036
• 作为产物：
  描述：

  carbonic acid benzyl ester 4-(benzyloxycarbonyl-methyl-amino)-2-(14-ethyl-12,13-dihydroxy-10-hydroxyimino-7-methoxy-3,5,7,9,11,13-hexamethyl-2,4-dioxo-oxacyclotetradec-6-yloxy)-6-methyl-tetrahydro-pyran-3-yl ester 在 四(三苯基膦)钯 四氢吡咯 、 吡啶 、 草酰氯 、 水 、 sodium hydride 、 N,N-二甲基甲酰胺 、 三苯基膦 作用下， 以 四氢呋喃 、 乙酸乙酯 、 N,N-二甲基甲酰胺 、 甲苯 、 乙腈 为溶剂， 反应 2.25h， 生成
  参考文献：
  名称：

  A new type of ketolide bearing an N-aryl-alkyl acetamide moiety at the C-9 iminoether: Synthesis and structure–activity relationships (2)

  摘要：

  A new type of ketolide bearing an N-aryl-alkyl acetamide moiety at the C-9 iminoether and its analogues were prepared, and their antibacterial activities and pharmacokinetic properties were evaluated. We found that the introduction of all (R)-alkyl group between the amide and iminoether groups could improve the pharmacokinetic properties while maintaining the activity against erythromycin-resistant Streptococcus pneumoniae. Among the ketolides prepared with the (R)-alkyl group, compound 5p with an N-(3-quinoxalin-6-yl-propyl)-propionamide moiety was found to have in vivo efficacy comparable to CAM with potent in vitro antibacterial activities against the key respiratory pathogens including Haemophilus influenzae and erythromycin-resistant S. pneumoniae. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.01.036