N-methyl-2-(1-oxo-4-phenyl-2,3,8-triazaspiro[4.5]dec-3-en-2-yl)acetamide | 1201914-26-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N-methyl-2-(1-oxo-4-phenyl-2,3,8-triazaspiro[4.5]dec-3-en-2-yl)acetamide
• CAS: 1201914-26-2
• 化学式: C₁₆H₂₀N₄O₂
• 分子量: 300.36
• InChiKey: CNRUREGWRZNMIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.35
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  73.8
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-异丙基环己酮 、 N-methyl-2-(1-oxo-4-phenyl-2,3,8-triazaspiro[4.5]dec-3-en-2-yl)acetamide 在 titanium(IV) isopropylate 、 三乙酰氧基硼氢化钠 作用下， 以 乙醇 为溶剂， 反应 0.08h， 生成 2-(8-(4-isopropylcyclohexyl)-1-oxo-4-phenyl-2,3,8-triazaspiro[4.5]dec-3-en-2-yl)-N-methylacetamide
  参考文献：
  名称：

  Rapid access towards follow-up NOP receptor agonists using a knowledge based approach

  摘要：

  A knowledge based approach has been adopted to identify novel NOP receptor agonists with simplified hydrophobes. Substitution of the benzimidazol-2-one piperidine motif with a range of hydrophobic groups and pharmacophore guided bio-isosteric replacement of the benzimidazol-2-one moiety was explored. Compound 51 was found to be a high affinity, potent NOP receptor agonist with reduced affinity for the hERG channel. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.028
• 作为产物：
  描述：

  2-(8-benzyl-1-oxo-4-phenyl-2,3,8-triazaspiro[4.5]dec-3-en-2-yl)-N-methylacetamide 在 氢气 、 palladium(II) hydroxide 作用下， 以 甲醇 为溶剂， 生成 N-methyl-2-(1-oxo-4-phenyl-2,3,8-triazaspiro[4.5]dec-3-en-2-yl)acetamide
  参考文献：
  名称：

  Rapid access towards follow-up NOP receptor agonists using a knowledge based approach

  摘要：

  A knowledge based approach has been adopted to identify novel NOP receptor agonists with simplified hydrophobes. Substitution of the benzimidazol-2-one piperidine motif with a range of hydrophobic groups and pharmacophore guided bio-isosteric replacement of the benzimidazol-2-one moiety was explored. Compound 51 was found to be a high affinity, potent NOP receptor agonist with reduced affinity for the hERG channel. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.028