[(S)-1-(5-Bromo-pyridin-3-yloxymethyl)-2-cyclohexyl-ethyl]-carbamic acid tert-butyl ester | 904324-62-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [(S)-1-(5-Bromo-pyridin-3-yloxymethyl)-2-cyclohexyl-ethyl]-carbamic acid tert-butyl ester
• CAS: 904324-62-5
• 化学式: C₁₉H₂₉BrN₂O₃
• 分子量: 413.355
• InChiKey: QGIWSKMMMKNOAV-INIZCTEOSA-N

物化性质

• 沸点：
  503.6±40.0 °C(Predicted)
• 密度：
  1.239±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.09
• 重原子数：
  25.0
• 可旋转键数：
  6.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  60.45
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  [(S)-1-(5-Bromo-pyridin-3-yloxymethyl)-2-cyclohexyl-ethyl]-carbamic acid tert-butyl ester 在 四(三苯基膦)钯 、 六甲基二锡 、 三氟乙酸 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 生成 5-{5-[(2S)-2-amino-3-cyclohexylpropoxy]pyridin-3-yl}-3-methyl-1H-indazole
  参考文献：
  名称：

  Identification of a novel 3,5-disubstituted pyridine as a potent, selective, and orally active inhibitor of Akt1 kinase

  摘要：

  Based on lead compounds 2 and 3 a series of 3,5-disubstituted pyridines have been designed and evaluated for inhibition of AKT/PKB. Modifications at the 3 position of the pyridine ring led to a number of potent compounds with improved physical properties, resulting in the identification of 11g as a promising, orally active Akt inhibitor. The synthesis, structure-activity relationship studies, and pharmacokinetic data are presented in this paper. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.046
• 作为产物：
  描述：

  丁氧羰基--环乙基-丙氨酸-羟基盐酸盐 在 三苯基膦 、 偶氮二甲酸二乙酯 、 氯甲酸异丁酯 作用下， 以 四氢呋喃 、 N-甲基吡咯烷酮 为溶剂， 生成 [(S)-1-(5-Bromo-pyridin-3-yloxymethyl)-2-cyclohexyl-ethyl]-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Identification of a novel 3,5-disubstituted pyridine as a potent, selective, and orally active inhibitor of Akt1 kinase

  摘要：

  Based on lead compounds 2 and 3 a series of 3,5-disubstituted pyridines have been designed and evaluated for inhibition of AKT/PKB. Modifications at the 3 position of the pyridine ring led to a number of potent compounds with improved physical properties, resulting in the identification of 11g as a promising, orally active Akt inhibitor. The synthesis, structure-activity relationship studies, and pharmacokinetic data are presented in this paper. (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.04.046