N-methyl-2-(2-oxo-3-(1-(spiro[5.5]undecan-2-yl)piperidin-4-yl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetamide | 1201913-75-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: N-methyl-2-(2-oxo-3-(1-(spiro[5.5]undecan-2-yl)piperidin-4-yl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetamide
• 英文别名: N-methyl-2-[2-oxo-3-(1-spiro[5.5]undecan-4-ylpiperidin-4-yl)benzimidazol-1-yl]acetamide
• CAS: 1201913-75-8
• 化学式: C₂₆H₃₈N₄O₂
• 分子量: 438.613
• InChiKey: BRUFUSCPTGDWCD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  32
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  55.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  N-methyl-2-(2-oxo-3-piperidin-4-yl-2,3-dihydro-benzimidazol-1-yl)-acetamide 、 螺[5.5]十一烷-2-酮 在 titanium(IV) isopropylate 、 三乙酰氧基硼氢化钠 作用下， 以 乙醇 为溶剂， 反应 0.08h， 生成 N-methyl-2-(2-oxo-3-(1-(spiro[5.5]undecan-2-yl)piperidin-4-yl)-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetamide
  参考文献：
  名称：

  Rapid access towards follow-up NOP receptor agonists using a knowledge based approach

  摘要：

  A knowledge based approach has been adopted to identify novel NOP receptor agonists with simplified hydrophobes. Substitution of the benzimidazol-2-one piperidine motif with a range of hydrophobic groups and pharmacophore guided bio-isosteric replacement of the benzimidazol-2-one moiety was explored. Compound 51 was found to be a high affinity, potent NOP receptor agonist with reduced affinity for the hERG channel. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.028

文献信息

• Rapid access towards follow-up NOP receptor agonists using a knowledge based approach
  作者：Ronald Palin、John K. Clark、Louise Evans、Helen Feilden、Dan Fletcher、Niall M. Hamilton、Andrea K. Houghton、Philip S. Jones、Duncan McArthur、Brian Montgomery、Paul D. Ratcliffe、Alasdair R.C. Smith、Aaron Sutherland、Mark A. Weston、Grant Wishart

  DOI：10.1016/j.bmcl.2009.09.028

  日期：2009.11

  A knowledge based approach has been adopted to identify novel NOP receptor agonists with simplified hydrophobes. Substitution of the benzimidazol-2-one piperidine motif with a range of hydrophobic groups and pharmacophore guided bio-isosteric replacement of the benzimidazol-2-one moiety was explored. Compound 51 was found to be a high affinity, potent NOP receptor agonist with reduced affinity for the hERG channel. (C) 2009 Elsevier Ltd. All rights reserved.