NS 29 | 1122518-38-0

• 分子结构分类: 有机化合物 - 生物碱及其衍生物
• 英文名称: NS 29
• CAS: 1122518-38-0
• 化学式: C₄₂H₄₆N₂O₈
• 分子量: 706.836
• InChiKey: RYQMFTYMQKIZQC-SPTFWQMHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.18
• 重原子数：
  52.0
• 可旋转键数：
  4.0
• 环数：
  17.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  102.32
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  在 丙烷-1-硫醇 、 potassium tert-butylate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以82%的产率得到NS 29
  参考文献：
  名称：

  Synthesis of novel twin drug consisting of 8-oxaendoethanotetrahydromorphides with a 1,4-dioxane spacer and its pharmacological activities: μ, κ, and putative ε opioid receptor antagonists

  摘要：

  A twin drug consisting of 8-oxaendoethanotetrahydromorphides with a 1,4-dioxane spacer, NS29, was synthesized from a naltrexone derivative. The structure of compound 8, the precursor of NS29, was determined by X-ray crystallography. Monomeric NS28 showed mu opioid receptor antagonist activity, whereas dimeric NS29, consisting of two NS28 units, showed antagonist activities for mu, kappa, and the putative epsilon opioid receptor agonists. Twin drug NS29 and its derivatives are expected to be unique pharmacological tools for investigation of opioid receptor types (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.11.050