tert-butyl N-[(2R)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]carbamate | 1215003-26-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: tert-butyl N-[(2R)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]carbamate
• CAS: 1215003-26-1
• 化学式: C₁₇H₂₈N₄O₂
• 分子量: 320.435
• InChiKey: WNUYUWCIZOJUKT-CQSZACIVSA-N

物化性质

• 沸点：
  472.0±45.0 °C(Predicted)
• 密度：
  1.085±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  23
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  57.7
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[(2R)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 (2R)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-amine
  参考文献：
  名称：

  Discovery and optimization of RO-85, a novel drug-like, potent, and selective P2X3 receptor antagonist

  摘要：

  Despite the extensive literature describing the role of the ATP-gated P2X(3) receptors in a variety of physiological processes the potential of antagonists as therapeutic agents has been limited by the lack of drug-like selective molecules. In this paper we report the discovery and optimization of RO-85, a novel drug-like, potent and selective P2X(3) antagonist. High-throughput screening of the Roche compound collection identified a small hit series of heterocyclic amides from a large parallel synthesis library. Rapid optimization, facilitated by high-throughput synthesis, focusing on increasing potency and improving drug-likeness resulted in the discovery of RO-85. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.044
• 作为产物：
  描述：

  1-(2-吡啶基)哌嗪 、 (R)-2-(叔丁氧羰基氨基)丙醛 在 三乙酰氧基硼氢化钠 作用下， 以 二氯甲烷 、 1,2-二氯乙烷 为溶剂， 生成 tert-butyl N-[(2R)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]carbamate
  参考文献：
  名称：

  Discovery and optimization of RO-85, a novel drug-like, potent, and selective P2X3 receptor antagonist

  摘要：

  Despite the extensive literature describing the role of the ATP-gated P2X(3) receptors in a variety of physiological processes the potential of antagonists as therapeutic agents has been limited by the lack of drug-like selective molecules. In this paper we report the discovery and optimization of RO-85, a novel drug-like, potent and selective P2X(3) antagonist. High-throughput screening of the Roche compound collection identified a small hit series of heterocyclic amides from a large parallel synthesis library. Rapid optimization, facilitated by high-throughput synthesis, focusing on increasing potency and improving drug-likeness resulted in the discovery of RO-85. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.12.044

文献信息

• Discovery and optimization of RO-85, a novel drug-like, potent, and selective P2X3 receptor antagonist
  作者：Christine E. Brotherton-Pleiss、Michael P. Dillon、Anthony P.D.W. Ford、Joel R. Gever、David S. Carter、Shelley K. Gleason、Clara J. Lin、Amy G. Moore、Anthony W. Thompson、Marzia Villa、Yansheng Zhai

  DOI：10.1016/j.bmcl.2009.12.044

  日期：2010.2

  Despite the extensive literature describing the role of the ATP-gated P2X(3) receptors in a variety of physiological processes the potential of antagonists as therapeutic agents has been limited by the lack of drug-like selective molecules. In this paper we report the discovery and optimization of RO-85, a novel drug-like, potent and selective P2X(3) antagonist. High-throughput screening of the Roche compound collection identified a small hit series of heterocyclic amides from a large parallel synthesis library. Rapid optimization, facilitated by high-throughput synthesis, focusing on increasing potency and improving drug-likeness resulted in the discovery of RO-85. (C) 2009 Elsevier Ltd. All rights reserved.