5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-phenylmethoxyacetyl)spiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-4,6-dione | 502692-98-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂螺癸烷衍生物
• 英文名称: 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-phenylmethoxyacetyl)spiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-4,6-dione
• CAS: 502692-98-0
• 化学式: C₂₈H₂₇F₆N₃O₄
• 分子量: 583.53
• InChiKey: JSNZMVJAAYILPX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  41
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  79
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  乙酸酐 、 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-phenylmethoxyacetyl)spiro[3a,6a-dihydro-1H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-4,6-dione 在 TEA 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 生成 1'-acetyl-5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-phenylmethoxyacetyl)spiro[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：

  3,5-双(三氟甲基)苄胺 在 palladium on activated charcoal 苯磺酰胺 、 氢气 、 N,N-二异丙基乙胺 作用下， 以 甲醇 、 二氯甲烷 、 甲苯 为溶剂， 90.0 ℃ 、202.65 kPa 条件下， 反应 109.0h， 生成 5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-phenylmethoxyacetyl)spiro[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

文献信息

• Parallel solution- and solid-phase synthesis of spiropyrrolo-Pyrroles as novel neurokinin receptor ligands
  作者：Konrad H Bleicher、Yves Wüthrich、Geo Adam、Torsten Hoffmann、Andrew J Sleight

  DOI：10.1016/s0960-894x(02)00659-5

  日期：2002.11

  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.