tert-butyl (6S,7S)-6-(4-(3-isopropylphenyl)piperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylate | 1010073-15-0

• 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: tert-butyl (6S,7S)-6-(4-(3-isopropylphenyl)piperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylate
• CAS: 1010073-15-0
• 化学式: C₂₆H₃₉N₃O₃
• 分子量: 441.614
• InChiKey: SNSDFUZGDIXJTF-VXKWHMMOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.56
• 重原子数：
  32.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  61.88
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (6S,7S)-6-(4-(3-isopropylphenyl)piperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Design and identification of selective HER-2 sheddase inhibitors via P1′ manipulation and unconventional P2′ perturbations to induce a molecular metamorphosis

  摘要：

  In an effort to obtain a MMP selective and potent inhibitor of HER-2 sheddase (ADAM-10), the P1' group of a novel class of (6S,7S)-7-[(hydroxyamino)carbonyl]-6-carboxamide-5-azaspiro[2.5]octane-5-carboxylates was attenuated and the structure-activity relationships (SAR) will be discussed. In addition, it was discovered that unconventional perturbation of the P2' moiety could confer MMP selectivity, which was hypothesized to be a manifestation of the P2' group effecting global conformational changes. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.10.108
• 作为产物：
  描述：

  (6S,7S)-7-(tert-butoxycarbonyl)-5-azaspiro[2.5]octane-6-carboxylic acid 、 1-(3-isopropylphenyl)piperazine 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， 生成 tert-butyl (6S,7S)-6-(4-(3-isopropylphenyl)piperazine-1-carbonyl)-5-azaspiro[2.5]octane-7-carboxylate
  参考文献：
  名称：

  Design and identification of selective HER-2 sheddase inhibitors via P1′ manipulation and unconventional P2′ perturbations to induce a molecular metamorphosis

  摘要：

  In an effort to obtain a MMP selective and potent inhibitor of HER-2 sheddase (ADAM-10), the P1' group of a novel class of (6S,7S)-7-[(hydroxyamino)carbonyl]-6-carboxamide-5-azaspiro[2.5]octane-5-carboxylates was attenuated and the structure-activity relationships (SAR) will be discussed. In addition, it was discovered that unconventional perturbation of the P2' moiety could confer MMP selectivity, which was hypothesized to be a manifestation of the P2' group effecting global conformational changes. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.10.108