tert-butyl 2-[3,5-bis(trifluoromethyl)benzoyl]-4,6-dioxo-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxylate | 502692-71-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: tert-butyl 2-[3,5-bis(trifluoromethyl)benzoyl]-4,6-dioxo-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxylate
• CAS: 502692-71-9
• 化学式: C₃₀H₂₉F₆N₃O₅
• 分子量: 625.568
• InChiKey: NRAJLDQFPALKCY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.7
• 重原子数：
  44
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  87.2
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  tert-butyl 2-[3,5-bis(trifluoromethyl)benzoyl]-4,6-dioxo-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxylate 在 TEA 作用下， 以 二氯甲烷 为溶剂， 反应 18.0h， 生成 2-[3,5-bis(trifluoromethyl)benzoyl]-1'-(2,5-dimethoxyphenyl)sulfonyl-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-4,6-dione
  参考文献：
  名称：

  Parallel solution- and solid-phase synthesis of spiropyrrolo-Pyrroles as novel neurokinin receptor ligands

  摘要：

  The combination of a 3,5-bis(trifluoromethyl)phenyl needle with the spiropyrrolo-pyrrole motive as a privileged GPCR scaffold was the basis for designing a focused combinatorial library targeted towards the neurokinin-1 receptor. A solution- and solid-phase method is described and binding affinities of representative compounds are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00659-5
• 作为产物：
  描述：

  tert-butyl 2-benzyl-4,6-dioxo-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxylate 在 palladium on activated charcoal 氢气 、 牛血清白蛋白 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 20.0 ℃ 、202.65 kPa 条件下， 反应 89.0h， 生成 tert-butyl 2-[3,5-bis(trifluoromethyl)benzoyl]-4,6-dioxo-5-phenylspiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxylate
  参考文献：
  名称：

  Parallel solution- and solid-phase synthesis of spiropyrrolo-Pyrroles as novel neurokinin receptor ligands

  摘要：

  The combination of a 3,5-bis(trifluoromethyl)phenyl needle with the spiropyrrolo-pyrrole motive as a privileged GPCR scaffold was the basis for designing a focused combinatorial library targeted towards the neurokinin-1 receptor. A solution- and solid-phase method is described and binding affinities of representative compounds are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00659-5