2-trimethylsilylethyl N-[(2S)-2-amino-3-cyclohexylpropyl]-N-ethylcarbamate | 942143-53-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-trimethylsilylethyl N-[(2S)-2-amino-3-cyclohexylpropyl]-N-ethylcarbamate
• CAS: 942143-53-5
• 化学式: C₁₇H₃₆N₂O₂Si
• 分子量: 328.571
• InChiKey: JKJNIGXFCOVUOU-INIZCTEOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.08
• 重原子数：
  22
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  55.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  2-trimethylsilylethyl N-[(2S)-2-amino-3-cyclohexylpropyl]-N-ethylcarbamate 、 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 生成
  参考文献：
  名称：

  Optimization of orally bioavailable alkyl amine renin inhibitors

  摘要：

  Structure-guided drug design led to new alkylamine renin inhibitors with improved in vitro and in vivo potency. Lead compound 21a, has an IC50 of 0.83 nM for the inhibition of human renin in plasma (PRA). Oral administration of 21a at 10 mg/kg resulted in >20 h reduction of blood pressure in a double transgenic rat model of hypertension. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.066
• 作为产物：
  描述：

  2-(trimethylsilyl)ethyl (S)-(2-((tert-butoxycarbonyl)amino)-3-cyclohexylpropyl)(ethyl)carbamate 在 对甲苯磺酸 作用下， 以 乙醚 、 乙醇 为溶剂， 生成 2-trimethylsilylethyl N-[(2S)-2-amino-3-cyclohexylpropyl]-N-ethylcarbamate
  参考文献：
  名称：

  Optimization of orally bioavailable alkyl amine renin inhibitors

  摘要：

  Structure-guided drug design led to new alkylamine renin inhibitors with improved in vitro and in vivo potency. Lead compound 21a, has an IC50 of 0.83 nM for the inhibition of human renin in plasma (PRA). Oral administration of 21a at 10 mg/kg resulted in >20 h reduction of blood pressure in a double transgenic rat model of hypertension. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.11.066

文献信息

• Optimization of orally bioavailable alkyl amine renin inhibitors
  作者：Zhenrong Xu、Salvacion Cacatian、Jing Yuan、Robert D. Simpson、Lanqi Jia、Wei Zhao、Colin M. Tice、Patrick T. Flaherty、Joan Guo、Alexey Ishchenko、Suresh B. Singh、Zhongren Wu、Brian M. McKeever、Boyd B. Scott、Yuri Bukhtiyarov、Jennifer Berbaum、Jennifer Mason、Reshma Panemangalore、Maria Grazia Cappiello、Ross Bentley、Christopher P. Doe、Richard K. Harrison、Gerard M. McGeehan、Lawrence W. Dillard、John J. Baldwin、David A. Claremon

  DOI：10.1016/j.bmcl.2009.11.066

  日期：2010.1

  Structure-guided drug design led to new alkylamine renin inhibitors with improved in vitro and in vivo potency. Lead compound 21a, has an IC50 of 0.83 nM for the inhibition of human renin in plasma (PRA). Oral administration of 21a at 10 mg/kg resulted in >20 h reduction of blood pressure in a double transgenic rat model of hypertension. (C) 2009 Elsevier Ltd. All rights reserved.