N-[(3R,6S)-1-(Cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)piperidine-1-carboxamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-[(3R,6S)-1-(Cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)piperidine-1-carboxamide
• 英文别名: N-((3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl)-4-(5-oxo-3-phenyl-4,5-dihydro-1,2,4-triazol-1-yl)piperidine-1-carboxamide；N-[(3R,6S)-1-(cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxamide
• 化学式: C₃₀H₃₆N₆O₃
• 分子量: 528.654
• InChiKey: ANPOMVNSKAJOBS-AOYPEHQESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  39
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  97.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  、 5-phenyl-1-piperidin-4-yl-2,4-dihydro-3H-1,2,4-triazol-3-one hydrochloride 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 N-[(3R,6S)-1-(Cyclopropylmethyl)-2-oxo-6-phenylazepan-3-yl]-4-(5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)piperidine-1-carboxamide
  参考文献：
  名称：

  Cgrp Receptor Antagonists

  摘要：

  化合物的化学式I：和化学式II：（其中变量R1、R2、R3、R4、A、B、D、G、J、Q、T、W、X和Y的定义如下）可作为CGRP受体拮抗剂，在涉及CGRP的疾病的治疗或预防中有用，包括这些化合物的药物组合物、使用这些化合物和组合物来预防或治疗涉及CGRP的疾病。

  公开号：

  US20070287696A1

文献信息

• CGRP receptor antagonists
  申请人：Merck + Co., Inc.

  公开号：US07491713B2

  公开（公告）日：2009-02-17

  Compounds of Formula I: and Formula II: (where variables R1, R2, R3, R4, A, B, D, G, J, Q, T, W, X and Y are as defined herein) useful as antagonists of CGRP receptors and useful in the treatment or prevention of diseases in which the CGRP is involved, pharmaceutical compositions comprising these compounds, use of these compounds and compositions to prevent or treat diseases involving CGRP.

  式I和式II的化合物：（其中变量R1、R2、R3、R4、A、B、D、G、J、Q、T、W、X和Y的定义如本文所述），可用作CGRP受体拮抗剂，适用于治疗或预防CGRP参与的疾病，包括这些化合物的制药组合物，使用这些化合物和组合物预防或治疗涉及CGRP的疾病。
• Caprolactams as potent CGRP receptor antagonists for the treatment of migraine
  作者：Anthony W. Shaw、Daniel V. Paone、Diem N. Nguyen、Craig A. Stump、Christopher S. Burgey、Scott D. Mosser、Christopher A. Salvatore、Ruth Z. Rutledge、Stefanie A. Kane、Kenneth S. Koblan、Samuel L. Graham、Joeseph P. Vacca、Theresa M. Williams

  DOI：10.1016/j.bmcl.2007.06.062

  日期：2007.9

  Calcitonin gene-related peptide (CGRP) has been implicated in the pathogenesis of migraine. Replacements for the benzodiazepine core of an earlier lead structure 1 including 5-, 6-, and 7-membered lactams were explored. Within the 7-membered ring scaffold, phenyl substitution at various positions afforded the potent (3R)-amino-(6S)-phenyl caprolactam template. The phenylimidazolinone privileged structure gave additional potency enhancements, as 24 showed good potency in both CGRP binding (K-i = 2 nM) and cAMP (IC50 = 4 nM) assays and was orally bioavailable in rats (27%). (c) 2007 Elsevier Ltd. All rights reserved.
• CGRP RECEPTOR ANTAGONISTS
  申请人：Merck Sharp & Dohme Corp.

  公开号：EP1765805B1

  公开（公告）日：2013-11-20
• SPIRO (FURO Ý3, 2-C¨PYRIDINE-3-3 ' -INDOL) -2' (1'H)-ONE DERIVATIVES AND RELATED COMPOUNDS FOR THE TREATMENT OF SODIUM-CHANNEL MEDIATED DISEASES, SUCH AS PAIN
  申请人：Xenon Pharmaceuticals Inc.

  公开号：EP2076514A1

  公开（公告）日：2009-07-08
• US7491713B2
  申请人：——

  公开号：US7491713B2

  公开（公告）日：2009-02-17