3-(4-chlorobenzyl)-5-(naphthalen-1-yl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)-4H-1,2,4-triazole | 1092699-75-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 3-(4-chlorobenzyl)-5-(naphthalen-1-yl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)-4H-1,2,4-triazole
• 英文别名: 3-[(4-chlorophenyl)methyl]-4-(1,4-dioxaspiro[4.5]decan-8-yl)-5-naphthalen-1-yl-1,2,4-triazole
• CAS: 1092699-75-6
• 化学式: C₂₇H₂₆ClN₃O₂
• 分子量: 459.975
• InChiKey: UNZWXXHGUDVYEM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  33
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  49.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  、 4-氯苯乙酰肼 在 mercury(II) oxide 作用下， 以 正丁醇 为溶剂， 反应 16.0h， 生成 3-(4-chlorobenzyl)-5-(naphthalen-1-yl)-4-(1,4-dioxaspiro[4.5]decan-8-yl)-4H-1,2,4-triazole
  参考文献：
  名称：

  Small, non-peptide C5a receptor antagonists: Part 2

  摘要：

  Starting from 2, several highly potent C5a receptor antagonists were synthesised through alpha-amide substitution. Attempts to increase the polarity of these compounds through the introduction of basic centres or incorporation into weakly basic heterocycles is described. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.101

文献信息

• Small, non-peptide C5a receptor antagonists: Part 2
  作者：Julian Blagg、Charles Mowbray、David Pryde、Gary Salmon、David Fairman、Esther Schmid、Kevin Beaumont

  DOI：10.1016/j.bmcl.2008.08.101

  日期：2008.10

  Starting from 2, several highly potent C5a receptor antagonists were synthesised through alpha-amide substitution. Attempts to increase the polarity of these compounds through the introduction of basic centres or incorporation into weakly basic heterocycles is described. (C) 2008 Elsevier Ltd. All rights reserved.