| 1208117-45-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1208117-45-6
• 化学式: C₁₄H₂₀ClNO₃S
• 分子量: 317.837
• InChiKey: ICVRIQZGDBPZDC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.61
• 重原子数：
  20.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  63.24
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  D-脯氨醇 、 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 (R)-N-(3-(2-(hydroxymethyl)pyrrolidin-1-ylsulfonyl)-4,5-dimethylphenyl)-2,2-dimethylbutanamide
  参考文献：
  名称：

  Novel sulfamoyl benzamides as selective CB2 agonists with improved in vitro metabolic stability

  摘要：

  A lead optimization campaign in our previously reported sulfamoyl benzamide class of CB2 agonists was conducted to improve the in vitro metabolic stability pro. le in this series while retaining high potency and selectivity for the CB2 receptor. From this study, compound 14, N-(3,4-dimethyl-5-(morpholinosulfonyl)phenyl)-2,2-dimethylbutanamide, was identified as a potent and selective CB2 agonist exhibiting moderate in vitro metabolic stability and oral bioavailability. Compound 14 demonstrated in vivo efficacy in a rat model of post-surgical pain. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.062
• 作为产物：
  描述：

  5-(2,2-dimethylbutanamido)-2,3-dimethylbenzenesulfonic acid 在 五氯化磷 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Novel sulfamoyl benzamides as selective CB2 agonists with improved in vitro metabolic stability

  摘要：

  A lead optimization campaign in our previously reported sulfamoyl benzamide class of CB2 agonists was conducted to improve the in vitro metabolic stability pro. le in this series while retaining high potency and selectivity for the CB2 receptor. From this study, compound 14, N-(3,4-dimethyl-5-(morpholinosulfonyl)phenyl)-2,2-dimethylbutanamide, was identified as a potent and selective CB2 agonist exhibiting moderate in vitro metabolic stability and oral bioavailability. Compound 14 demonstrated in vivo efficacy in a rat model of post-surgical pain. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.10.062