[(2S)-2-benzyl-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate | 1610595-71-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [(2S)-2-benzyl-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
• CAS: 1610595-71-5
• 化学式: C₂₄H₃₃N₃O₄S₂
• 分子量: 491.676
• InChiKey: FNIOXOFORLIYQS-FQEVSTJZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  33
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  137
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenyl-1-propanol 在 吡啶 、 叠氮磷酸二苯酯 、 palladium on activated charcoal 、 氢气 、 高碘酸 、 三乙胺 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 甲醇 、 乙醚 、 二氯甲烷 为溶剂， 生成 [(2S)-2-benzyl-3-[[4-(methanesulfonamido)phenyl]methylcarbamothioylamino]propyl] 2,2-dimethylpropanoate
  参考文献：
  名称：

  α-Methylated simplified resiniferatoxin (sRTX) thiourea analogues as potent and stereospecific TRPV1 antagonists

  摘要：

  A series of alpha-methylated analogues of the potent sRTX thiourea antagonists were investigated as rTRPV1 ligands in order to examine the effect of alpha-methylation on receptor activity. The SAR analysis indicated that activity was stereospecific with the (R)-configuration of the newly formed chiral center providing high binding affinity and potent antagonism while the configuration of the C-region was not significant. (C) 2014 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2014.04.054

文献信息

• α-Methylated simplified resiniferatoxin (sRTX) thiourea analogues as potent and stereospecific TRPV1 antagonists
  作者：Ho Shin Kim、Mi-Kyoung Jin、Sang-Uk Kang、Ju-Ok Lim、Phuong-Thao Tran、Van-Hai Hoang、Jihyae Ann、Tae-Hwan Ha、Larry V. Pearce、Vladimir A. Pavlyukovets、Peter M. Blumberg、Jeewoo Lee

  DOI：10.1016/j.bmcl.2014.04.054

  日期：2014.6

  A series of alpha-methylated analogues of the potent sRTX thiourea antagonists were investigated as rTRPV1 ligands in order to examine the effect of alpha-methylation on receptor activity. The SAR analysis indicated that activity was stereospecific with the (R)-configuration of the newly formed chiral center providing high binding affinity and potent antagonism while the configuration of the C-region was not significant. (C) 2014 Elsevier Ltd. All rights reserved.