4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propyl-benzenesulfonamide (HCID 53261038)

基本情報

標準SMILES: CCCNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3[C@@H]4CC[C@H]3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F
InChIKey: MQLLLGDBYOEXHC-BWMKXQIXSA-N
分子式: C38H44ClF2N5O3S
平均分子量: 724.3 g/mol
単同位体質量: 723.2821455

名称と識別子

優先名称: 4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propyl-benzenesulfonamide
IUPAC: 4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propylbenzenesulfonamide

名称と別名

SCHEMBL3528894SCHEMBL13544088MQLLLGDBYOEXHC-BWMKXQIXSA-N4-chloro-2-fluoro-5-[(4-(3-fluorophenyl)-4-{2-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]ethyl}piperidin-1-yl)carbonyl]-N-propylbenzenesulfonamide4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-propyl-benzenesulfonamide

データベース識別子

PubChem CID: 53261038

物性

構造計算による物性

XLogP: 7.4
極性表面積: 95.9 Å²
水素結合供与体数: 1
水素結合受容体数: 8
回転可能結合数: 10
重原子数: 50
形式電荷: 0
複雑度: 1,270

化合物ノート

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