3-oxo-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-1,4-benzoxazine-6-carboxylic acid | 1334243-80-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 3-oxo-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-1,4-benzoxazine-6-carboxylic acid
• CAS: 1334243-80-9
• 化学式: C₂₄H₂₇N₅O₆
• 分子量: 481.508
• InChiKey: ZPJNSZPJBCRZQR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.8
• 重原子数：
  35
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  133
• 氢给体数：
  3
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  3-氨基-4-羟基苯甲酸甲酯 在 sodium hydride 、 sodium cyanoborohydride 、 caesium carbonate 、 三氟乙酸 、 lithium hydroxide 作用下， 以 甲醇 、 氯仿 、 1,2-二氯乙烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-oxo-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-1,4-benzoxazine-6-carboxylic acid
  参考文献：
  名称：

  Exploring Left-Hand-Side substitutions in the benzoxazinone series of 4-amino-piperidine bacterial type IIa topoisomerase inhibitors

  摘要：

  An SAR survey at the C-6 benzoxazinone position of a novel scaffold which inhibits bacterial type IIa topoisomerase demonstrates that a range of small electron donating groups (EDG) and electron withdrawing groups (EWG) are tolerated for antibacterial activity. Cyano was identified as a preferred substituent that affords good antibacterial potency while minimizing hERG cardiac channel activity. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.06.126

文献信息

• Exploring Left-Hand-Side substitutions in the benzoxazinone series of 4-amino-piperidine bacterial type IIa topoisomerase inhibitors
  作者：Bolin Geng、Janelle Comita-Prevoir、Charles J. Eyermann、Folkert Reck、Stewart Fisher

  DOI：10.1016/j.bmcl.2011.06.126

  日期：2011.9

  An SAR survey at the C-6 benzoxazinone position of a novel scaffold which inhibits bacterial type IIa topoisomerase demonstrates that a range of small electron donating groups (EDG) and electron withdrawing groups (EWG) are tolerated for antibacterial activity. Cyano was identified as a preferred substituent that affords good antibacterial potency while minimizing hERG cardiac channel activity. (C) 2011 Elsevier Ltd. All rights reserved.