7-{3-[3-(tert-Butyldimethylsilanyloxy)propyl]isoxazol-5-yl}-6-[cyclopropyl-(2,3-dichlorobenzyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid 3-tert-butyl ester 9-(2,2,2-trichloro-1,1-dimethylethyl) ester (HCID 86637069)

基本情報

標準SMILES: CC(C)(C)OC(=O)N1CC2CC(c3cc(CCCO[Si](C)(C)C(C)(C)C)no3)=C(C(=O)N(Cc3cccc(Cl)c3Cl)C3CC3)C(C1)N2C(=O)OC(C)(C)C(Cl)(Cl)Cl
InChIKey: AJBIFPIZYQLDAE-UHFFFAOYSA-N
分子式: C40H55Cl5N4O7Si
平均分子量: 909.2 g/mol

名称と識別子

優先名称: 7-{3-[3-(tert-Butyldimethylsilanyloxy)propyl]isoxazol-5-yl}-6-[cyclopropyl-(2,3-dichlorobenzyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid 3-tert-butyl ester 9-(2,2,2-trichloro-1,1-dimethylethyl) ester
IUPAC: 3-O-tert-butyl 9-O-(1,1,1-trichloro-2-methylpropan-2-yl) 7-[3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,2-oxazol-5-yl]-6-[cyclopropyl-[(2,3-dichlorophenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylate

名称と別名

AJBIFPIZYQLDAE-UHFFFAOYSA-N7-{3-[3-(tert-Butyldimethylsilanyloxy)propyl]isoxazol-5-yl}-6-[cyclopropyl-(2,3-dichlorobenzyl)carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-ene-3,9-dicarboxylic acid 3-tert-butyl ester 9-(2,2,2-trichloro-1,1-dimethylethyl) ester

データベース識別子

PubChem CID: 86637069

物性

構造計算による物性

極性表面積: 115 Å²
水素結合供与体数: 0
水素結合受容体数: 8
回転可能結合数: 15
重原子数: 57
形式電荷: 0
複雑度: 1,510

化合物ノート

読み込み中…