1-[(4-Tert-butylphenyl)methyl]-3-[1-(4-hydroxy-3-methoxyphenyl)ethyl]thiourea | 1391847-98-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 1-[(4-Tert-butylphenyl)methyl]-3-[1-(4-hydroxy-3-methoxyphenyl)ethyl]thiourea
• CAS: 1391847-98-5
• 化学式: C₂₁H₂₈N₂O₂S
• 分子量: 372.532
• InChiKey: KMSGHHGTFHXTFR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  85.6
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  香草乙酮 在 吡啶 、 盐酸 、 palladium on activated charcoal 、 盐酸羟胺 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 、 水 为溶剂， 反应 15.0h， 生成 1-[(4-Tert-butylphenyl)methyl]-3-[1-(4-hydroxy-3-methoxyphenyl)ethyl]thiourea
  参考文献：
  名称：

  The SAR analysis of TRPV1 agonists with the α-methylated B-region

  摘要：

  A series of TRPV1 agonists with amide, reverse amide, and thiourea groups in the B-region and their corresponding alpha-methylated analogues were investigated. Whereas the alpha-methylation of the amide B-region enhanced the binding affinities and potencies as agonists, that of the reverse amide and thiourea led to a reduction in receptor affinity. The analysis indicated that proper hydrogen bonding as well as steric effects in the B-region are critical for receptor binding. (c) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.06.059

文献信息

• The SAR analysis of TRPV1 agonists with the α-methylated B-region
  作者：Yongsung Cho、Myeong Seop Kim、Ho Shin Kim、Jihyae Ann、Jiyoun Lee、Larry V. Pearce、Vladimir A. Pavlyukovets、Matthew A. Morgan、Peter M. Blumberg、Jeewoo Lee

  DOI：10.1016/j.bmcl.2012.06.059

  日期：2012.8

  A series of TRPV1 agonists with amide, reverse amide, and thiourea groups in the B-region and their corresponding alpha-methylated analogues were investigated. Whereas the alpha-methylation of the amide B-region enhanced the binding affinities and potencies as agonists, that of the reverse amide and thiourea led to a reduction in receptor affinity. The analysis indicated that proper hydrogen bonding as well as steric effects in the B-region are critical for receptor binding. (c) 2012 Elsevier Ltd. All rights reserved.