Chem
J-GLOBAL ID:200907093694377961   Nikkaji number:J2.704.014D

(1β,4β)-2α-(4-Hexylphenylsulfonyl)-3β-(3-bromobenzylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester

(1β,4β)-2α-(4-ヘキシルフェニルスルホニル)-3β-(3-ブロモベンジルアミノ)-7-アザビシクロ[2.2.1]ヘプタン-7-カルボン酸tert-ブチル
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: C30H41BrN2O4S
Molecular formula furigana: C30-H41-BR-N2-O4-S
Molecular weight: 605.630
InChI: InChI=1S/C30H41BrN2O4S/c1-5-6-7-8-10-21-13-15-24(16-14-21)38(35,36)28-26-18-17-25(33(26)29(34)37-30(2,3)4)27(28)32-20-22-11-9-12-23(31)19-22/h9,11-16,19,25-28,32H,5-8,10,17-18,20H2,1-4H3/t25-,26+,27-,28-/m0/s1
InChI key: YYHXKHYGLRXARC-PUHABZHSSA-N
SMILES: CCCCCCc1ccc(cc1)S(=O)(=O)[C@@H]1[C@@H](NCc2cccc(Br)c2)[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C
Systematic name  (3):
  • (1β,4β)-2α-(4-ヘキシルフェニルスルホニル)-3β-(3-ブロモベンジルアミノ)-7-アザビシクロ[2.2.1]ヘプタン-7-カルボン酸tert-ブチル
  • tert-ブチル (1S,2S,3R,4R)-2-{[(3-ブロモフェニル)メチル]アミノ}-3-(4-ヘキシルベンゼンスルホニル)-7-アザビシクロ[2.2.1]ヘプタン-7-カルボキシラート
  • tert-butyl (1S,2S,3R,4R)-2-{[(3-bromophenyl)methyl]amino}-3-(4-hexylbenzenesulfonyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
Other name (1):
  • (1β,4β)-2α-(4-Hexylphenylsulfonyl)-3β-(3-bromobenzylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylic acid tert-butyl ester
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