5'-methyl-2'-(naphthalen-2-ylsulfonyl)tetrahydro-4'H-spiro[piperidine-4,1'-pyrrolo[3,4-c]pyrrole]-4',6'(5'H)-dione | 502692-88-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 5'-methyl-2'-(naphthalen-2-ylsulfonyl)tetrahydro-4'H-spiro[piperidine-4,1'-pyrrolo[3,4-c]pyrrole]-4',6'(5'H)-dione
• CAS: 502692-88-8
• 化学式: C₂₁H₂₃N₃O₄S
• 分子量: 413.497
• InChiKey: UAIDVQBGTKPWOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  29.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  86.79
• 氢给体数：
  1.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3,5-双三氟甲基苯甲酰氯 、 5'-methyl-2'-(naphthalen-2-ylsulfonyl)tetrahydro-4'H-spiro[piperidine-4,1'-pyrrolo[3,4-c]pyrrole]-4',6'(5'H)-dione 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 16.0h， 生成 1'-[3,5-bis(trifluoromethyl)benzoyl]-2-methyl-5-naphthalen-2-ylsulfonylspiro[6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1,3-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：

  在 苯磺酰胺 作用下， 以 二氯甲烷 为溶剂， 反应 74.0h， 生成 5'-methyl-2'-(naphthalen-2-ylsulfonyl)tetrahydro-4'H-spiro[piperidine-4,1'-pyrrolo[3,4-c]pyrrole]-4',6'(5'H)-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