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

• ChemBase编号: 122071
• 分子式: C18H20N2O6
• 平均质量: 360.3612
• 单一同位素质量: 360.13213637
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)O)C(C)C)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C18H20N2O6/c1-4-20-7-11(17(22)19-15(9(2)3)18(23)24)16(21)10-5-13-14(6-12(10)20)26-8-25-13/h5-7,9,15H,4,8H2,1-3H3,(H,19,22)(H,23,24)/t15-/m0/s1
• InChIKey: ILNIFRXBRZEREE-HNNXBMFYSA-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-methylbutanoic acid
• IUPAC传统名: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-methylbutanoic acid
• 别名: (S)-2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)-3-methylbutanoic acid

登记号

• PubChem SID: 162216424
• PubChem CID: 8022634

理论计算性质

• Acid pKa: 3.3515513
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.42992648
• LogD (pH = 7.4): -1.710592
• Log P: 1.7041231
• 摩尔折射率: 92.1363 cm^3
• 极化性: 35.098976 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true