Ethyl 7-(4-(tert-butoxycarbonyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-2-methyl-4-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate
基本情報
- CAS
952653-69-9- 標準SMILES
CCOC(=O)C1C(=O)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc2N(C2CC2)C1C- InChIKey
COEJPJVAIKOGFY-UHFFFAOYSA-N- 分子式
- C25H34FN3O5
- 平均分子量
- 475.6 g/mol
- 単同位体質量
- 475.24824936
名称と識別子
- 優先名称
- Ethyl 7-(4-(tert-butoxycarbonyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-2-methyl-4-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylate
- IUPAC
- ethyl 1-cyclopropyl-6-fluoro-2-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylate
- 英語名
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-7-[4-[(1,1-diMethylethoxy)carbonyl]-1-piperazinyl]-6-fluoro-1,2,3,4-tetrahydro-2-Methyl-4-oxo-, ethyl ester
- 分子式
- C25H34FN3O5
- 分子量
- 475.55
名称と別名
952653-69-9Ethyl 7-(4-(tert-butoxycarbonyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-2-methyl-4-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylateethyl 1-cyclopropyl-6-fluoro-2-methyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-4-oxo-2,3-dihydroquinoline-3-carboxylateethyl 7-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}-1-cyclopropyl-6-fluoro-2-methyl-4-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylateEthyl7-(4-(tert-butoxycarbonyl)piperazin-1-yl)-1-cyclopropyl-6-fluoro-2-methyl-4-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylateEthyl 7-[4-(tert-butoxycarbonyl)piperazin-1-yl]-1-cyclopropyl-6-fluoro-2-methyl-4-oxo-1,2,3,4-tetrahydroquinoline-3-carboxylateDTXSID30856097DB-3430433-Quinolinecarboxylic acid, 1-cyclopropyl-7-[4-[(1,1-diMethylethoxy)carbonyl]-1-piperazinyl]-6-fluoro-1,2,3,4-tetrahydro-2-Methyl-4-oxo-, ethyl ester
データベース識別子
- CAS
952653-69-9- PubChem CID
- 71464332
物性
構造計算による物性
- XLogP
- 3.9
- 極性表面積
- 79.4 Ų
- 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
- 7
- 重原子数
- 34
- 形式電荷
- 0
- 複雑度
- 790
物理化学的性質
- 沸点
- 606.9 · 606.9±55.0 °C(Predicted)
- 比重(密度)
- 1.252 · 1.252±0.06 g/cm3(Predicted)
- 貯蔵温度
- 2 · 2-8°C
- 酸解離定数(Pka)
- 11.41 · 11.41±0.40(Predicted)
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