(2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-methylpentanoic acid

• ChemBase编号: 122072
• 分子式: C19H22N2O6
• 平均质量: 374.38778
• 单一同位素质量: 374.14778643
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)c1cn(CC)c2c(c1=O)cc1c(c2)OCO1)C
• InChI: InChI=1S/C19H22N2O6/c1-4-10(3)16(19(24)25)20-18(23)12-8-21(5-2)13-7-15-14(26-9-27-15)6-11(13)17(12)22/h6-8,10,16H,4-5,9H2,1-3H3,(H,20,23)(H,24,25)/t10?,16-/m0/s1
• InChIKey: XYQCSTPSQQNGIA-CSPPYYTDSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({5-ethyl-8-oxo-2H,5H,8H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-methylpentanoic acid
• IUPAC传统名: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-methylpentanoic acid
• 别名: (2S,3R)-2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)-3-methylpentanoic acid

登记号

• PubChem SID: 162216425
• PubChem CID: 16394772

理论计算性质

• Acid pKa: 3.4200792
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.08013984
• LogD (pH = 7.4): -1.2491128
• Log P: 2.1486917
• 摩尔折射率: 96.7373 cm^3
• 极化性: 36.92629 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds