(RS)-6-(3,5-bis-trifluoromethyl-benzyl)-4-(3,4-dichloro-benzyl)-3-(1-methyl-piperidin-2-yl)-7,8-dihydro-6H-1,2,3a,6-tetraaza-azulen-5-one | 376595-40-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶并嘧啶类
• 英文名称: (RS)-6-(3,5-bis-trifluoromethyl-benzyl)-4-(3,4-dichloro-benzyl)-3-(1-methyl-piperidin-2-yl)-7,8-dihydro-6H-1,2,3a,6-tetraaza-azulen-5-one
• 英文别名: 7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[(3,4-dichlorophenyl)methyl]-3-(1-methylpiperidin-2-yl)-8,9-dihydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-6-one
• CAS: 376595-40-3
• 化学式: C₂₈H₂₇Cl₂F₆N₅O
• 分子量: 634.452
• InChiKey: JHWLRBLLRLHDDP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  42
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  54.3
• 氢给体数：
  0
• 氢受体数：
  10

文献信息

• Diazapane derivatives useful as antagonists of neurokinin 1 receptor and methods for their formation
  申请人：——

  公开号：US20020010174A1

  公开（公告）日：2002-01-24

  The invention relates to compounds of the formula 1 wherein R 1 , R 2 are independently from each other aryl or heteroaryl, wherein the heteroaryl group contains one or two heteroatoms, selected from N, O, or S, and wherein the aryl or heteroaryl groups are optionally substituted by 1 to 3 substituents, which are independently from each other halogen, CF 3 , lower alkoxy or lower alkyl; R 3 is hydrogen, lower alkyl, —(CH 2 ) n N(R) 2 , —(CH 2 ) n -heteroaryl or is a —(CH 2 ) n -non aromatic heterocycle, which heterocycles are optionally substituted by halogen, CF 3 , lower alkoxy or lower alkyl; R 4 is ═O, ═N(CH 2 ) n CH 3 or ═N(CH 2 ) n N(R) 2 ; R 3 and R 4 may be together with the N and C atoms to which they are attached the group —CR 5 ═N—N═; R 5 is hydrogen, —(CH 2 ) n N(R) 2 , —(CH 2 ) n -heteroaryl or is a —(CH 2 ) n -non aromatic heterocycle, which heterocycles are optionally substituted by halogen, CF 3 , lower alkoxy or lower alkyl; R is hydrogen or lower alkyl; n is 0, 1, 2 or 3; and pharmaceutically acceptable acid addition salts and enantiomeric forms thereof. The compounds are useful in the treatment of diseases, related to the NK-1 receptor.

  该发明涉及以下化合物的结构式1，其中R1、R2分别独立地为芳基或杂环芳基，其中杂环芳基含有一个或两个从N、O或S中选择的杂原子，而芳基或杂环芳基可选择地被1至3个取代基取代，这些取代基独立地为卤素、三氟甲基、低烷氧基或低烷基；R3为氢、低烷基、—(CH2)nN(R)2、—( )n-杂环芳基或为—( )n-非芳香杂环，这些杂环可选择地被卤素、三氟甲基、低烷氧基或低烷基取代；R4为HO、N( )nCH3或N( )nN(R)2；R3和R4可以与它们连接的N和C原子一起形成基团—CR5HN—NNH；R5为氢、—( )nN(R)2、—( )n-杂环芳基或为—( )n-非芳香杂环，这些杂环可选择地被卤素、三氟甲基、低烷氧基或低烷基取代；R为氢或低烷基；n为0、1、2或3；以及其药学上可接受的酸盐和对映体形式。这些化合物在治疗与NK-1受体相关的疾病中是有用的。
• 1,4-DIAZEPAN-2,5-DIONE DERIVATIVES AND THEIR USE AS NK-1 RECEPTOR ANTAGONISTS
  申请人：F. HOFFMANN-LA ROCHE AG

  公开号：EP1296961A1

  公开（公告）日：2003-04-02
• US6452001B2
  申请人：——

  公开号：US6452001B2

  公开（公告）日：2002-09-17
• [EN] 1,4-DIAZEPAN-2,5-DIONE DERIVATIVES AND THEIR USE AS NK-1 RECEPTOR ANTAGONISTS<br/>[FR] DERIVES DE LA 1,4-DIAZEPAN-2,5-DIONE ET LEUR UTILISATION COMME ANTAGONISTES DU RECEPTEUR DE LA NK-1
  申请人：HOFFMANN LA ROCHE

  公开号：WO2001090083A1

  公开（公告）日：2001-11-29

  The invention relates to compounds of general formula (I) wherein R1, R2 are independently from each other aryl or heteroaryl, wherein the heteroaryl group contains one or two heteroatoms, selected from N, O or S, and wherein the aryl or heteroaryl groups are optionally substituted by 1 to 3 substituents, which are independently from each other halogen, CF¿3?, lower alkoxy or lower alykl; R?3¿ is hydrogen, lower alkyl, -(CH¿2?)nN(R)2, -(CH2)n-heteroaryl or is a -(CH2)n-non aromatic heterocycle, which heterocycles are optionally substituted by halogen, CF3, lower alkoxy or lower alkyl; R?4¿ is =O, =N(CH¿2?)nCH3 or =N(CH2)nN(R)2; R?3 and R4¿ may be together with the N and C atoms to which they are attached the group -CR5=N-N=; R5 is hydrogen, -(CH¿2?)nN(R)2, -(CH2)n-heteroaryl or is a -(CH2)n-non aromatic heterocycle, which heterocycles are optionally substituted by halogen, CF3, lower alkoxy or lower alkyl; R is hydrogen or lower alkyl; n is 0, 1, 2 or 3; and pharmaceutically acceptable acid addition salts and enantiomeric forms thereof. The compounds are useful in the treatment of diseases, related to the NK-1 receptor.