(3s,5r)-5-[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1-Yl]-N-(3-Methylbutyl)piperidine-3-Carboxamide | 1415413-18-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: (3s,5r)-5-[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1-Yl]-N-(3-Methylbutyl)piperidine-3-Carboxamide
• CAS: 1415413-18-1
• 化学式: C₂₃H₃₅ClN₄O₂
• 分子量: 435.009
• InChiKey: OIPASSZLGANZOF-ZWKOTPCHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  64.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (3s,5r)-5-[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1-Yl]-N-(3-Methylbutyl)piperidine-3-Carboxamide 、 富马酸 以 甲醇 为溶剂， 反应 0.02h， 生成 (E)-but-2-enedioic acid;(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
  参考文献：
  名称：

  Design and discovery of new (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides as potent renin inhibitors

  摘要：

  Utilizing X-ray crystal structure analysis, (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides were designed and identified as renin inhibitors. The most potent compound 15 demonstrated favorable pharmacokinetic and pharmacodynamic profiles in rat. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.103
• 作为产物：
  描述：

  (3S,5R)-5-((2-methyl-1-oxopropan-2-yl)amino)-1-((2-nitrophenyl)sulfonyl)piperidine-3-carboxylic acid 在 氯化亚砜 、 水 、 sodium cyanoborohydride 、 caesium carbonate 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 溶剂黄146 、 苯硫酚 、 三乙胺 、 N,N-二异丙基乙胺 、 sodium hydroxide 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 、 甲苯 、 乙腈 为溶剂， 反应 21.0h， 生成 (3s,5r)-5-[4-(2-Chlorophenyl)-2,2-Dimethyl-5-Oxopiperazin-1-Yl]-N-(3-Methylbutyl)piperidine-3-Carboxamide
  参考文献：
  名称：

  Design and discovery of new (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides as potent renin inhibitors

  摘要：

  Utilizing X-ray crystal structure analysis, (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides were designed and identified as renin inhibitors. The most potent compound 15 demonstrated favorable pharmacokinetic and pharmacodynamic profiles in rat. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.103

文献信息

• Design and discovery of new (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides as potent renin inhibitors
  作者：Yutaka Mori、Yasuyuki Ogawa、Akiyoshi Mochizuki、Yuji Nakamura、Chie Sugita、Shojiro Miyazaki、Kazuhiko Tamaki、Yumi Matsui、Mizuki Takahashi、Takahiro Nagayama、Yoko Nagai、Shin-ichi Inoue、Takahide Nishi

  DOI：10.1016/j.bmcl.2012.09.103

  日期：2012.12

  Utilizing X-ray crystal structure analysis, (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]piperidine-3-carboxamides were designed and identified as renin inhibitors. The most potent compound 15 demonstrated favorable pharmacokinetic and pharmacodynamic profiles in rat. (C) 2012 Elsevier Ltd. All rights reserved.