Name: (1R,2S,3R)-Aprepitant
Rating: 5 (10 reviews)

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结构编辑

类似物检索

HIT ID:HIT219600737
Cas No:1185502-97-9
常用名:(1R,2S,3R)-Aprepitant
IUPAC:3-{[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC:3-{[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
InChI key:ATALOFNDEOCMKK-BYYRLHKVSA-N

分子式:C23H21F7N4O3
分子量:534.435
氢键供体数 (HBD):
氢键受体数 (HBA):
LogP:
SMILES:C[C@@H](O[C@@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
SMILES:C[C@@H](O[C@@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F

(1R,2S,3R)-Aprepitant (Compound ent-4) 是一种竞争性的人神经激肽-1 (NK-1) 受体拮抗剂，有望用于癌症和术后恶心呕吐的研究。

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