1,4-(tetramethylene)bis{[(adamant-1-yl)sec-butyl-1]urea} | 1607795-37-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 英文名称: 1,4-(tetramethylene)bis{[(adamant-1-yl)sec-butyl-1]urea}
• 英文别名: 1-[2-(1-Adamantyl)butyl]-3-[4-[2-(1-adamantyl)butylcarbamoylamino]butyl]urea；1-[2-(1-adamantyl)butyl]-3-[4-[2-(1-adamantyl)butylcarbamoylamino]butyl]urea
• CAS: 1607795-37-8
• 化学式: C₃₄H₅₈N₄O₂
• 分子量: 554.86
• InChiKey: XAXYLTYKYYOROP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.4
• 重原子数：
  40
• 可旋转键数：
  13
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  82.3
• 氢给体数：
  4
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  异环己酰亚胺 、 with 1-(adamant-1-yl)butan-2-amine hydrochloride 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以96%的产率得到1,4-(tetramethylene)bis{[(adamant-1-yl)sec-butyl-1]urea}
  参考文献：
  名称：

  Symmetric adamantyl-diureas as soluble epoxide hydrolase inhibitors

  摘要：

  A series of inhibitors of the soluble epoxide hydrolase (sEH) containing two urea groups has been developed. Inhibition potency of the described compounds ranges from 2.0 mu M to 0.4 nM. 1,6-(Hexamethylene)bis[(adamant-1-yl) urea] (3b) was found to be a potent slow tight binding inhibitor (IC50 = 0.5 nM) with a strong binding to sEH (K-i = 3.1 nM) and a moderately long residence time on the enzyme (k(off) = 1.05 x 10(-3) s(-1); t(1/2) = 11 min). (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.03.016

文献信息

• Symmetric adamantyl-diureas as soluble epoxide hydrolase inhibitors
  作者：Vladimir Burmistrov、Christophe Morisseau、Kin Sing Stephen Lee、Diyala S. Shihadih、Todd R. Harris、Gennady M. Butov、Bruce D. Hammock

  DOI：10.1016/j.bmcl.2014.03.016

  日期：2014.5

  A series of inhibitors of the soluble epoxide hydrolase (sEH) containing two urea groups has been developed. Inhibition potency of the described compounds ranges from 2.0 mu M to 0.4 nM. 1,6-(Hexamethylene)bis[(adamant-1-yl) urea] (3b) was found to be a potent slow tight binding inhibitor (IC50 = 0.5 nM) with a strong binding to sEH (K-i = 3.1 nM) and a moderately long residence time on the enzyme (k(off) = 1.05 x 10(-3) s(-1); t(1/2) = 11 min). (C) 2014 Elsevier Ltd. All rights reserved.