(S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-(2-morpholinoethyl)-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide | 1039012-02-6

• 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: (S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-(2-morpholinoethyl)-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
• 英文别名: N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-3-(2-morpholin-4-ylethyl)-2-oxobenzimidazole-1-carboxamide
• CAS: 1039012-02-6
• 化学式: C₂₃H₂₇N₅O₄
• 分子量: 437.498
• InChiKey: YUQAJROLQKJTSN-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  32
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  1-(2-morpholinoethyl)-1,3-dihydro-2H-benzo[d]imidazole-2-one 、 L-苯丙氨酰胺 、 对硝基苯基氯甲酸酯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 3.0h， 生成 (S)-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-(2-morpholinoethyl)-2-oxo-2,3-dihydrobenzo[d]imidazole-1-carboxamide
  参考文献：
  名称：

  The SAR studies of novel CB2 selective agonists, benzimidazolone derivatives

  摘要：

  Benzimidazolone derivatives were discovered as novel CB2 selective agonists. Structure Activity Relationship (SAR) studies around them were examined to improve metabolic stability. Compound 39 exhibited excellent metabolic stability in human liver microsomes (HLM) and significant attenuation of the chronic colonic allodynia in the TNBS-treated rats by po administration. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.032

文献信息

• The SAR studies of novel CB2 selective agonists, benzimidazolone derivatives
  作者：Hirofumi Omura、Makoto Kawai、Akiko Shima、Yasuhiro Iwata、Fumitaka Ito、Tsutomu Masuda、Atsuko Ohta、Naoya Makita、Kiyoyuki Omoto、Hiromi Sugimoto、Akira Kikuchi、Hiroshi Iwata、Kazuo Ando

  DOI：10.1016/j.bmcl.2008.04.032

  日期：2008.6

  Benzimidazolone derivatives were discovered as novel CB2 selective agonists. Structure Activity Relationship (SAR) studies around them were examined to improve metabolic stability. Compound 39 exhibited excellent metabolic stability in human liver microsomes (HLM) and significant attenuation of the chronic colonic allodynia in the TNBS-treated rats by po administration. (C) 2008 Elsevier Ltd. All rights reserved.