1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate | 503167-61-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate
• CAS: 503167-61-1
• 化学式: C₂₀H₂₈N₂O₄
• 分子量: 360.453
• InChiKey: URLAZRGIOWDIGF-IURRXHLWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  68.2
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate 在 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 乙腈 为溶剂， 生成 4-((R)-1-phenyl-ethylamino)-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester 3-methyl ester
  参考文献：
  名称：

  Discovery of β-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors

  摘要：

  beta-Benzamido hydroxamic acids were discovered as potent TACE inhibitors. A computer model was constructed to help understanding the binding activities and guiding SAR study. SAR optimization led to the discovery of compound 30 which met all in vitro and in vivo criteria for the program and was selected for further evaluation. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.10.093
• 作为产物：
  描述：

  R(+)-alpha-甲基苄胺 、 N-Boc-4-哌啶酮-3-甲酸甲酯 在 ytterbium(III) triflate 作用下， 以 苯 为溶剂， 生成 1-O-tert-butyl 3-O-methyl 4-[(1R)-1-phenylethyl]iminopiperidine-1,3-dicarboxylate
  参考文献：
  名称：

  Discovery of β-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors

  摘要：

  beta-Benzamido hydroxamic acids were discovered as potent TACE inhibitors. A computer model was constructed to help understanding the binding activities and guiding SAR study. SAR optimization led to the discovery of compound 30 which met all in vitro and in vivo criteria for the program and was selected for further evaluation. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.10.093

文献信息

• Discovery of β-benzamido hydroxamic acids as potent, selective, and orally bioavailable TACE inhibitors
  作者：James J.-W. Duan、Lihua Chen、Zhonghui Lu、Chu-Biao Xue、Rui-Qin Liu、Maryanne B. Covington、Mingxin Qian、Zelda R. Wasserman、Krishna Vaddi、David D. Christ、James M. Trzaskos、Robert C. Newton、Carl P. Decicco

  DOI：10.1016/j.bmcl.2007.10.093

  日期：2008.1

  beta-Benzamido hydroxamic acids were discovered as potent TACE inhibitors. A computer model was constructed to help understanding the binding activities and guiding SAR study. SAR optimization led to the discovery of compound 30 which met all in vitro and in vivo criteria for the program and was selected for further evaluation. (C) 2007 Elsevier Ltd. All rights reserved.