3-{10-cyano-11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,9,11-pentaen-12-yl}propanoic acid

• ChemBase编号: 121444
• 分子式: C16H13N3O3
• 平均质量: 295.29272
• 单一同位素质量: 295.09569129
• SMILES: c12n(c(=O)c(c(c1C#N)C)CCC(=O)O)c1c([nH]2)cccc1
• Canonical SMILES: N#Cc1c(C)c(CCC(=O)O)c(=O)n2c1[nH]c1c2cccc1
• InChI: InChI=1S/C16H13N3O3/c1-9-10(6-7-14(20)21)16(22)19-13-5-3-2-4-12(13)18-15(19)11(9)8-17/h2-5,18H,6-7H2,1H3,(H,20,21)
• InChIKey: QRWDFJMBLRVKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{10-cyano-11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaen-12-yl}propanoic acid
• IUPAC传统名: 3-{10-cyano-11-methyl-13-oxo-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,9,11-pentaen-12-yl}propanoic acid
• 别名: 3-(4-cyano-3-methyl-1-oxo-1,5-dihydrobenzo[4,5]imidazo[1,2-a]pyridin-2-yl)propanoic acid

登记号

• PubChem SID: 162215797
• PubChem CID: 945617

理论计算性质

• Acid pKa: 2.978001
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1196789
• LogD (pH = 7.4): -2.114248
• Log P: 1.3630108
• 摩尔折射率: 90.4156 cm^3
• 极化性: 29.525408 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true