tert-butyl 1-(4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-fluorobenzyl)-2-oxospiro[indoline-3,3'-pyrrolidine]-1'-carboxylate | 1426689-16-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: tert-butyl 1-(4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-fluorobenzyl)-2-oxospiro[indoline-3,3'-pyrrolidine]-1'-carboxylate
• CAS: 1426689-16-8
• 化学式: C₂₈H₃₁FN₄O₃
• 分子量: 490.578
• InChiKey: ONJMMEXEDHDHFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.96
• 重原子数：
  36.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  67.67
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 1-(4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-fluorobenzyl)-2-oxospiro[indoline-3,3'-pyrrolidine]-1'-carboxylate 生成 1-(4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-fluorobenzyl)spiro[indoline-3,3'-pyrrolidin]-2-one
  参考文献：
  名称：

  Spirocyclic replacements for the isatin in the highly selective, muscarinic M1 PAM ML137: The continued optimization of an MLPCN probe molecule

  摘要：

  This Letter describes the further optimization of an MLPCN probe molecule (ML137) through the introduction of 5- and 6-membered spirocycles in place of the isatin ketone. Interestingly divergent structure-activity relationships, when compared to earlier M-1 PAMs, are presented. These novel spirocycles possess improved efficacy relative to ML137, while also maintaining high selectivity for the human and rat muscarinic M-1 receptor subtype. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.017
• 作为产物：
  描述：

  2-氧代-1,2-二氢螺[吲哚-3,3-吡咯烷]-1-羧酸叔丁酯 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 potassium carbonate 、 caesium carbonate 作用下， 以 四氢呋喃 、 水 、 乙腈 为溶剂， 反应 0.17h， 生成 tert-butyl 1-(4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-fluorobenzyl)-2-oxospiro[indoline-3,3'-pyrrolidine]-1'-carboxylate
  参考文献：
  名称：

  Spirocyclic replacements for the isatin in the highly selective, muscarinic M1 PAM ML137: The continued optimization of an MLPCN probe molecule

  摘要：

  This Letter describes the further optimization of an MLPCN probe molecule (ML137) through the introduction of 5- and 6-membered spirocycles in place of the isatin ketone. Interestingly divergent structure-activity relationships, when compared to earlier M-1 PAMs, are presented. These novel spirocycles possess improved efficacy relative to ML137, while also maintaining high selectivity for the human and rat muscarinic M-1 receptor subtype. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.01.017