1-(3-Boronophenyl)propan-2-one | 1236047-14-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1-(3-Boronophenyl)propan-2-one
• 英文别名: [3-(2-oxopropyl)phenyl]boronic acid
• CAS: 1236047-14-5
• 化学式: C₉H₁₁BO₃
• 分子量: 177.996
• InChiKey: BJDQHJTZFRVTGN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  13
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  N-(5-iodo-2,3-dihydro-1H-inden-2-yl)-2-propanesulfonamide 、 1-(3-Boronophenyl)propan-2-one 在 palladium diacetate 、 caesium carbonate 、 三苯基膦 作用下， 以 1,4-二氧六环 、 水 为溶剂， 反应 16.0h， 以7%的产率得到N-{5-[3-(2-oxopropyl)phenyl]-2,3-dihydro-1H-inden-2-yl}-2-propanesulfonamide
  参考文献：
  名称：

  Discovery of N-[(2S)-5-(6-Fluoro-3-pyridinyl)-2,3-dihydro-1H-inden-2-yl]-2-propanesulfonamide, a Novel Clinical AMPA Receptor Positive Modulator

  摘要：

  A series of AMPA receptor positive allosteric modulators has been optimized from poorly penetrant leads to identify molecules with excellent preclinical pharmacokinetics and CNS penetration. These discoveries led to 17i, a potent, efficacious CNS penetrant molecule with an excellent pharmacokinetic profile across preclinical species, which is well tolerated and is also orally bioavailable in humans.

  DOI：

  10.1021/jm1005429

文献信息

• Discovery of <i>N</i>-[(2<i>S</i>)-5-(6-Fluoro-3-pyridinyl)-2,3-dihydro-1<i>H</i>-inden-2-yl]-2-propanesulfonamide, a Novel Clinical AMPA Receptor Positive Modulator
  作者：Simon E. Ward、Mark Harries、Laura Aldegheri、Daniele Andreotti、Stuart Ballantine、Benjamin D. Bax、Andrew J. Harris、Andy J. Harker、Jesper Lund、Rosemary Melarange、Anna Mingardi、Claudette Mookherjee、Julie Mosley、Marta Neve、Beatrice Oliosi、Roberto Profeta、Kathrine J. Smith、Paul W. Smith、Simone Spada、Kevin M. Thewlis、Shahnaz P. Yusaf

  DOI：10.1021/jm1005429

  日期：2010.8.12

  A series of AMPA receptor positive allosteric modulators has been optimized from poorly penetrant leads to identify molecules with excellent preclinical pharmacokinetics and CNS penetration. These discoveries led to 17i, a potent, efficacious CNS penetrant molecule with an excellent pharmacokinetic profile across preclinical species, which is well tolerated and is also orally bioavailable in humans.