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

• ChemBase编号: 122074
• 分子式: C22H20N2O6
• 平均质量: 408.404
• 单一同位素质量: 408.13213637
• SMILES: c1(c(=O)c2c(n(c1)CC)cc1c(c2)OCO1)C(=O)N[C@H](C(=O)O)Cc1ccccc1
• Canonical SMILES: CCn1cc(C(=O)N[C@H](C(=O)O)Cc2ccccc2)c(=O)c2c1cc1OCOc1c2
• InChI: InChI=1S/C22H20N2O6/c1-2-24-11-15(20(25)14-9-18-19(10-17(14)24)30-12-29-18)21(26)23-16(22(27)28)8-13-6-4-3-5-7-13/h3-7,9-11,16H,2,8,12H2,1H3,(H,23,26)(H,27,28)/t16-/m0/s1
• InChIKey: GMUVKSIPHPNWJE-INIZCTEOSA-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-phenylpropanoic acid
• IUPAC传统名: (2S)-2-({5-ethyl-8-oxo-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl}formamido)-3-phenylpropanoic acid
• 别名: (S)-2-(5-ethyl-8-oxo-5,8-dihydro-[1,3]dioxolo[4,5-g]quinoline-7-carboxamido)-3-phenylpropanoic acid

登记号

• PubChem SID: 162216427
• PubChem CID: 8022642

理论计算性质

• Acid pKa: 3.4111688
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.39601558
• LogD (pH = 7.4): -0.92712504
• Log P: 2.4729543
• 摩尔折射率: 107.7597 cm^3
• 极化性: 40.956043 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