(3S,5S,6S)-5-(methoxycarbonyl)-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl piperidine-1-carboxylate | 1191091-57-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: (3S,5S,6S)-5-(methoxycarbonyl)-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl piperidine-1-carboxylate
• CAS: 1191091-57-2
• 化学式: C₂₄H₃₄N₄O₅
• 分子量: 458.558
• InChiKey: JQLNKNMJNPCECI-ACRUOGEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.48
• 重原子数：
  33.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  91.42
• 氢给体数：
  1.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 (3S,5S,6S)-5-(methoxycarbonyl)-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl piperidine-1-carboxylate 在 三乙酰氧基硼氢化钠 作用下， 以 四氢呋喃 、 AcCN 为溶剂， 以86%的产率得到(3S,5S,6S)-5-(methoxycarbonyl)-1-methyl-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl piperidine-1-carboxylate
  参考文献：
  名称：

  Discovery of novel selective HER-2 sheddase inhibitors through optimization of P1 moiety

  摘要：

  A novel series of carbamates was discovered as potent and selective HER-2 sheddase inhibitors. Significant enhancement in potency and selectivity was achieved through attenuating the P1 moiety, which was conventionally believed to be exposed to solvent. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.052
• 作为产物：
  描述：

  N-苯基哌嗪 、 (2S,3S,5S)-3-(methoxycarbonyl)-5-((piperidine-1-carbonyl)oxy)piperidine-2-carboxylic acid 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以80%的产率得到(3S,5S,6S)-5-(methoxycarbonyl)-6-(4-phenylpiperazine-1-carbonyl)piperidin-3-yl piperidine-1-carboxylate
  参考文献：
  名称：

  Discovery of novel selective HER-2 sheddase inhibitors through optimization of P1 moiety

  摘要：

  A novel series of carbamates was discovered as potent and selective HER-2 sheddase inhibitors. Significant enhancement in potency and selectivity was achieved through attenuating the P1 moiety, which was conventionally believed to be exposed to solvent. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.052