Azepane-1-carboxylic acid ((S)-1-{4-[(4-benzyloxy-phenyl)-(3-methyl-butyl)-amino]-piperidine-1-carbonyl}-3-methyl-butyl)-amide | 247116-65-0

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Azepane-1-carboxylic acid ((S)-1-{4-[(4-benzyloxy-phenyl)-(3-methyl-butyl)-amino]-piperidine-1-carbonyl}-3-methyl-butyl)-amide
• 英文别名: N-[(2S)-4-methyl-1-[4-[N-(3-methylbutyl)-4-phenylmethoxyanilino]piperidin-1-yl]-1-oxopentan-2-yl]azepane-1-carboxamide
• CAS: 247116-65-0
• 化学式: C₃₆H₅₄N₄O₃
• 分子量: 590.85
• InChiKey: ITZRDZMORJKADG-UMSFTDKQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  43
• 可旋转键数：
  12
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.61
• 拓扑面积：
  65.1
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Azepane-1-carboxylic acid ((S)-1-{4-[(4-benzyloxy-phenyl)-(3-methyl-butyl)-amino]-piperidine-1-carbonyl}-3-methyl-butyl)-amide 在 palladium on activated charcoal 氢气 作用下， 生成 Azepane-1-carboxylic acid ((S)-1-{4-[(4-hydroxy-phenyl)-(3-methyl-butyl)-amino]-piperidine-1-carbonyl}-3-methyl-butyl)-amide
  参考文献：
  名称：

  Structure-activity relationship at the proximal phenyl group in a series of non-peptidyl N-type calcium channel antagonists

  摘要：

  Selective N-Type Voltage Sensitive Calcium Channel (VSCC) antagonists have shown utility in several models of pain and ischemia. We report the structure-activity relationship at the proximal phenyl group in a series of non-peptidyl VSCC blockers, (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00405-9
• 作为产物：
  描述：

  4-(4-benzyloxy-phenylamino)-piperidine-1-carboxylic acid tert-butyl ester 在 三乙酰氧基硼氢化钠 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 Azepane-1-carboxylic acid ((S)-1-{4-[(4-benzyloxy-phenyl)-(3-methyl-butyl)-amino]-piperidine-1-carbonyl}-3-methyl-butyl)-amide
  参考文献：
  名称：

  Structure-activity relationship at the proximal phenyl group in a series of non-peptidyl N-type calcium channel antagonists

  摘要：

  Selective N-Type Voltage Sensitive Calcium Channel (VSCC) antagonists have shown utility in several models of pain and ischemia. We report the structure-activity relationship at the proximal phenyl group in a series of non-peptidyl VSCC blockers, (C) 1999 Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(99)00405-9

文献信息

• Structure-activity relationship at the proximal phenyl group in a series of non-peptidyl N-type calcium channel antagonists
  作者：Todd R. Ryder、Lain-Yen Hu、Michael F. Rafferty、Susan M. Lotarski、David M. Rock、Sally J. Stoehr、Charles P. Taylor、Mark L. Weber、George P. Miljanich、Elizabeth Millerman、Balazs G. Szoke

  DOI：10.1016/s0960-894x(99)00405-9

  日期：1999.8

  Selective N-Type Voltage Sensitive Calcium Channel (VSCC) antagonists have shown utility in several models of pain and ischemia. We report the structure-activity relationship at the proximal phenyl group in a series of non-peptidyl VSCC blockers, (C) 1999 Published by Elsevier Science Ltd. All rights reserved.