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

• ChemBase编号: 122073
• 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)CC(C)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)O)CC(C)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C19H22N2O6/c1-4-21-8-12(18(23)20-13(19(24)25)5-10(2)3)17(22)11-6-15-16(7-14(11)21)27-9-26-15/h6-8,10,13H,4-5,9H2,1-3H3,(H,20,23)(H,24,25)/t13-/m0/s1
• InChIKey: QSLIMKYPQSBREK-ZDUSSCGKSA-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)-4-methylpentanoic acid
• IUPAC传统名: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-4-methylpentanoic acid
• 别名: (S)-2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)-4-methylpentanoic acid

登记号

• PubChem SID: 162216426
• PubChem CID: 8022638

理论计算性质

• Acid pKa: 3.423673
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.0057210918
• LogD (pH = 7.4): -1.3260982
• Log P: 2.070738
• 摩尔折射率: 96.8143 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