6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 166352
• 分子式: C22H20ClF2NO4
• 平均质量: 435.8483064
• 单一同位素质量: 435.10489225
• SMILES: c1c(c(c(cc1)Cc1cc2c(cc1F)n(cc(c2=O)C(=O)O)[C@@H](C(C)C)CO)F)Cl
• Canonical SMILES: OC[C@@H](n1cc(C(=O)O)c(=O)c2c1cc(F)c(c2)Cc1cccc(c1F)Cl)C(C)C
• InChI: InChI=1S/C22H20ClF2NO4/c1-11(2)19(10-27)26-9-15(22(29)30)21(28)14-7-13(17(24)8-18(14)26)6-12-4-3-5-16(23)20(12)25/h3-5,7-9,11,19,27H,6,10H2,1-2H3,(H,29,30)/t19-/m1/s1
• InChIKey: KIMVXGKCDWQKOQ-LJQANCHMSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 6-[(3-chloro-2-fluorophenyl)methyl]-7-fluoro-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxoquinoline-3-carboxylic acid
• 别名: 6-(3-Chloro-2-fluorobenzyl)-7-fluoro-1-[(S)-1-hydroxymethyl-2-methylpropyl]-4-oxo-1,4-dihydroquinoline-3-carboxylic Acid; 6-[(3-Chloro-2-fluorophenyl)methyl]-7-fluoro-1,4-dihydro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-4-oxo-3-quinolinecarboxylic Acid; 7-Desmethoxy-7-fluoro Elvitegravir

登记号

• CAS号: 869893-92-5
• PubChem SID: 162260485
• PubChem CID: 58801711

理论计算性质

• Acid pKa: 6.1720405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.8845563
• LogD (pH = 7.4): 3.717558
• Log P: 4.968316
• 摩尔折射率: 110.0093 cm^3
• 极化性: 40.97974 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol

详细说明

Toronto Research Chemicals - D290410

Elvitegravir (E509000) derivative.