7-chloro-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)piperidin-4-yl)-N-methylbenzo[d]thiazol-2-amine | 960312-67-8

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: 7-chloro-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)piperidin-4-yl)-N-methylbenzo[d]thiazol-2-amine
• 英文别名: 7-chloro-N-[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]-N-methyl-1,3-benzothiazol-2-amine
• CAS: 960312-67-8
• 化学式: C₂₃H₃₀ClN₃S
• 分子量: 416.03
• InChiKey: DACVFSHONSZURQ-WMZOPIPTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  47.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,7-二氯苯并噻唑 、 1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)-N-methylpiperidin-4-amine 在 三乙胺 作用下， 以 N-甲基吡咯烷酮 为溶剂， 生成 7-chloro-N-(1-(((1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methyl)piperidin-4-yl)-N-methylbenzo[d]thiazol-2-amine
  参考文献：
  名称：

  Development of CXCR3 antagonists. Part 2: Identification of 2-amino(4-piperidinyl)azoles as potent CXCR3 antagonists

  摘要：

  Development of a lead series of piperidinylurea CXCR3 antagonists has led to the identification of molecules with alternative linkages which retain good potency. A novel 5-(piperidin-4-yl)amino-1,2,4-thiadiazole derivative was found to have satisfactory in vitro metabolic stability and to be orally bioavailable in mice, giving high plasma concentrations and a half life of 5.4 h. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.10.029

文献信息

• Development of CXCR3 antagonists. Part 2: Identification of 2-amino(4-piperidinyl)azoles as potent CXCR3 antagonists
  作者：Robert J. Watson、Daniel R. Allen、Helen L. Birch、Gayle A. Chapman、Duncan R. Hannah、Roland L. Knight、Johannes W.G. Meissner、David A. Owen、Elizabeth J. Thomas

  DOI：10.1016/j.bmcl.2007.10.029

  日期：2007.12

  Development of a lead series of piperidinylurea CXCR3 antagonists has led to the identification of molecules with alternative linkages which retain good potency. A novel 5-(piperidin-4-yl)amino-1,2,4-thiadiazole derivative was found to have satisfactory in vitro metabolic stability and to be orally bioavailable in mice, giving high plasma concentrations and a half life of 5.4 h. (c) 2007 Elsevier Ltd. All rights reserved.