N-((S)-1-{(S)-1-[4-(3-Dimethylamino-propoxy)-benzyl]-pyrrolidin-3-ylcarbamoyl}-3-methyl-butyl)-benzamide | 346421-68-9

• 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: N-((S)-1-{(S)-1-[4-(3-Dimethylamino-propoxy)-benzyl]-pyrrolidin-3-ylcarbamoyl}-3-methyl-butyl)-benzamide
• 英文别名: N-[(1S)-1-[[[(3S)-1-[[4-[3-(Dimethylamino)propoxy]phenyl]methyl]-3-pyrrolidinyl]amino]carbonyl]-3-methylbutyl]benzamide；N-[(2S)-1-[[(3S)-1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]pyrrolidin-3-yl]amino]-4-methyl-1-oxopentan-2-yl]benzamide
• CAS: 346421-68-9
• 化学式: C₂₉H₄₂N₄O₃
• 分子量: 494.677
• InChiKey: OKJCTYIBYIJQGH-BDYUSTAISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  36
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.52
• 拓扑面积：
  73.9
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3(S)-amino-N-(2-nitrobenzenesulfonyl)pyrrolidine hydrochloride 、 Fmoc-L-亮氨酸 、 4-[3-(二甲氨基)丙氧基]苯甲醛 、 苯甲酸 生成 N-((S)-1-{(S)-1-[4-(3-Dimethylamino-propoxy)-benzyl]-pyrrolidin-3-ylcarbamoyl}-3-methyl-butyl)-benzamide
  参考文献：
  名称：

  Aminoalkoxybenzyl pyrrolidines as novel human urotensin-II receptor antagonists

  摘要：

  High throughput screening of the corporate compound collection led to the discovery of a novel series of substituted aminoalkoxybenzyl pyrrolidines as human urotensin-II receptor antagonists. The synthesis, initial structure-activity relationships, and optimization of the initial hit that led to the identification of a truncated sub-series, represented by SB-436811 (1a), are described. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.04.074

文献信息

• Aminoalkoxybenzyl pyrrolidines as novel human urotensin-II receptor antagonists
  作者：Jian Jin、Dashyant Dhanak、Steven D. Knight、Katherine Widdowson、Nambi Aiyar、Diane Naselsky、Henry M. Sarau、James J. Foley、Dulcie B. Schmidt、Carl D. Bennett、Bing Wang、Gregory L. Warren、Michael L. Moore、Richard M. Keenan、Ralph A. Rivero、Stephen A. Douglas

  DOI：10.1016/j.bmcl.2005.04.074

  日期：2005.7

  High throughput screening of the corporate compound collection led to the discovery of a novel series of substituted aminoalkoxybenzyl pyrrolidines as human urotensin-II receptor antagonists. The synthesis, initial structure-activity relationships, and optimization of the initial hit that led to the identification of a truncated sub-series, represented by SB-436811 (1a), are described. (c) 2005 Elsevier Ltd. All rights reserved.