N-(4-chloro-1-naphthyl)-N'-(1-hydroxy-2,2-pentamethylene)propylthiourea | 1159698-82-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: N-(4-chloro-1-naphthyl)-N'-(1-hydroxy-2,2-pentamethylene)propylthiourea
• CAS: 1159698-82-4
• 化学式: C₁₉H₂₃ClN₂OS
• 分子量: 362.923
• InChiKey: NFWLIVRPMBGBCY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.72
• 重原子数：
  24.0
• 可旋转键数：
  4.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  44.29
• 氢给体数：
  3.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  N-(4-chloro-1-naphthyl)-N'-(1-hydroxy-2,2-pentamethylene)propylthiourea 在 碘甲烷 、 氢氧化钾 作用下， 以 甲醇 为溶剂， 反应 2.0h， 以73%的产率得到2-(4-chloro-1-naphthyl)imino-5,5-pentamethylene-5,6-dihydro-4H-1,3-oxazine
  参考文献：
  名称：

  2-Arylimino-5,6-dihydro-4H-1,3-thiazines as a new class of cannabinoid receptor agonists. Part 3: Synthesis and activity of isosteric analogs

  摘要：

  Structure-activity relationships and efforts to optimize the pharmacokinetic pro. le of isosteric analogs of 2-arylimino-5,6-dihydro-4H-1,3-thiazines as cannabinoid receptor agonists are described. Among those examined, compound 25 showed potent affinity for cannabinoid receptor 1 (CB1) and receptor 2 (CB2). This compound displayed oral bioavailability and analgesic activity. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.070
• 作为产物：
  描述：

  1-(氨基甲基)环己烷甲醇 、 1-氯-4-异硫氰酸基-萘 以 二氯甲烷 为溶剂， 反应 3.0h， 以13.63 g的产率得到N-(4-chloro-1-naphthyl)-N'-(1-hydroxy-2,2-pentamethylene)propylthiourea
  参考文献：
  名称：

  2-Arylimino-5,6-dihydro-4H-1,3-thiazines as a new class of cannabinoid receptor agonists. Part 3: Synthesis and activity of isosteric analogs

  摘要：

  Structure-activity relationships and efforts to optimize the pharmacokinetic pro. le of isosteric analogs of 2-arylimino-5,6-dihydro-4H-1,3-thiazines as cannabinoid receptor agonists are described. Among those examined, compound 25 showed potent affinity for cannabinoid receptor 1 (CB1) and receptor 2 (CB2). This compound displayed oral bioavailability and analgesic activity. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.10.070