1-[1-(anthracen-9-ylcarbonyl)pyrrolidin-3-yl]-N,N-diethylpiperidine-3-carboxamide | 888218-83-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: 1-[1-(anthracen-9-ylcarbonyl)pyrrolidin-3-yl]-N,N-diethylpiperidine-3-carboxamide
• 英文别名: 3-[4-(anthracene-9-carbonyl)piperazin-1-yl]-N,N-diethylbenzamide
• CAS: 888218-83-5
• 化学式: C₃₀H₃₁N₃O₂
• 分子量: 465.595
• InChiKey: KWLZPERNJAGQKZ-UHFFFAOYSA-N

物化性质

• 沸点：
  721.1±55.0 °C(Predicted)
• 密度：
  1.205±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  35
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  43.9
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  benzyl 4-[3-(diethylcarbamoyl)-4-nitrophenyl]piperazine-1-carboxylate 在 硫酸 、 palladium 10% on activated carbon 、 氢气 、 sodium hydride 、 1-羟基苯并三唑 、 溶剂黄146 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 锌 、 sodium nitrite 作用下， 以 四氢呋喃 、 乙醇 、 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 26.5h， 生成 1-[1-(anthracen-9-ylcarbonyl)pyrrolidin-3-yl]-N,N-diethylpiperidine-3-carboxamide
  参考文献：
  名称：

  Design, synthesis, and structure–activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors

  摘要：

  The co-crystal structure of the human acetyl-coenzyme A 2 (ACC2) carboxyl transferase domain and the reported compound CP-640186 (1b) suggested that two carbonyl groups are essential for potent ACC2 inhibition. By focusing on enhancing the interactions between the two carbonyl groups and the amino acid residues Gly(2162) and Glu(2230), we used ligand-and structure-based drug design to discover spirolactones bearing a 2-ureidobenzothiophene moiety (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.08.117

文献信息

• Design, synthesis, and structure–activity relationships of spirolactones bearing 2-ureidobenzothiophene as acetyl-CoA carboxylases inhibitors
  作者：Tohru Yamashita、Makoto Kamata、Satoshi Endo、Mitsuo Yamamoto、Keiko Kakegawa、Hiroyuki Watanabe、Katsuhiko Miwa、Toru Yamano、Masaaki Funata、Jyun-ichi Sakamoto、Akiyoshi Tani、Clifford D. Mol、Hua Zou、Douglas R. Dougan、BiChing Sang、Gyorgy Snell、Kohji Fukatsu

  DOI：10.1016/j.bmcl.2011.08.117

  日期：2011.11

  The co-crystal structure of the human acetyl-coenzyme A 2 (ACC2) carboxyl transferase domain and the reported compound CP-640186 (1b) suggested that two carbonyl groups are essential for potent ACC2 inhibition. By focusing on enhancing the interactions between the two carbonyl groups and the amino acid residues Gly(2162) and Glu(2230), we used ligand-and structure-based drug design to discover spirolactones bearing a 2-ureidobenzothiophene moiety (C) 2011 Elsevier Ltd. All rights reserved.