Chem
J-GLOBAL ID：200907038530770688   Nikkaji number：J2.241.522K

Aplaviroc

アプラビロック
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C33H43N3O6
Molecular formula furigana： C33-H43-N3-O6
Molecular weight： 577.722
InChI： InChI=1S/C33H43N3O6/c1-2-3-19-36-30(38)28(29(37)24-7-5-4-6-8-24)34-32(41)33(36)17-20-35(21-18-33)22-23-9-13-26(14-10-23)42-27-15-11-25(12-16-27)31(39)40/h9-16,24,28-29,37H,2-8,17-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
InChI key： GWNOTCOIYUNTQP-FQLXRVMXSA-N
SMILES： CCCCN1C(=O)[C@H](NC(=O)C21CCN(Cc1ccc(Oc3ccc(cc3)C(=O)O)cc1)CC2)[C@H](O)C1CCCCC1
Systematic name  (3)：
  • 4-[4-[[(5R)-1-ブチル-5-[(R)-シクロヘキシル(ヒドロキシ)メチル]-3,6-ジオキソスピロ[ピペラジン-2,4′-ピペリジン]]-1′-イルメチル]フェノキシ]安息香酸
  • 4-(4-{[(3R)-1-ブチル-3-[(R)-シクロヘキシル(ヒドロキシ)メチル]-2,5-ジオキソ-1,4,9-トリアザスピロ[5.5]ウンデカン-9-イル]メチル}フェノキシ)安息香酸
  • 4-(4-{[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl}phenoxy)benzoic acid
Other name (3)：
  • 4-[4-[[(5R)-1-Butyl-5-[(R)-cyclohexyl(hydroxy)methyl]-3,6-dioxospiro[piperazine-2,4′-piperidine]]-1′-ylmethyl]phenoxy]benzoic acid
  • Aplaviroc
  • アプラビロック
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