ethyl (3-(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)propyl)carbamate | 1170298-68-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异香豆素
• 英文名称: ethyl (3-(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)propyl)carbamate
• CAS: 1170298-68-6
• 化学式: C₁₈H₂₆N₂O₃
• 分子量: 318.416
• InChiKey: OGYSCFBUKRASHT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.64
• 重原子数：
  23.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  50.8
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ethyl (3-(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)propyl)carbamate 在 lithium aluminium tetrahydride 作用下， 以 1,4-二氧六环 为溶剂， 反应 17.0h， 生成 N-methyl-3-(spiro[isobenzofuran-1(3H)-4'-piperidin]-1-yl)-1-propanamine
  参考文献：
  名称：

  Discovery of novel spiro-piperidine derivatives as highly potent and selective melanin-concentrating hormone 1 receptor antagonists

  摘要：

  Optimization of high-throughput screening hit 1a led to the identification of a novel spiro-piperidine class of melanin-concentrating hormone 1 receptor (MCH-1R) antagonists. Compound 3c was identified as a highly potent and selective MCH-1R antagonist, which has an IC50 value of 0.09 nM at hMCH-1R. The synthesis and structure-activity relationships of the novel spiro-piperidine MCH-1R antagonists are described. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.016
• 作为产物：
  描述：

  氯甲酸乙酯 、 3-spiro[isobenzofuran-1(3H),4'-piperidine]-1-ylpropane-1-amine 在 三乙胺 作用下， 以 氯仿 为溶剂， 反应 17.0h， 以99%的产率得到ethyl (3-(3H-spiro[isobenzofuran-1,4'-piperidin]-1'-yl)propyl)carbamate
  参考文献：
  名称：

  Discovery of novel spiro-piperidine derivatives as highly potent and selective melanin-concentrating hormone 1 receptor antagonists

  摘要：

  Optimization of high-throughput screening hit 1a led to the identification of a novel spiro-piperidine class of melanin-concentrating hormone 1 receptor (MCH-1R) antagonists. Compound 3c was identified as a highly potent and selective MCH-1R antagonist, which has an IC50 value of 0.09 nM at hMCH-1R. The synthesis and structure-activity relationships of the novel spiro-piperidine MCH-1R antagonists are described. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.016