3-{10-carbamoyl-11,13-dimethyl-1,8-diazatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-hexaen-12-yl}propanoic acid

• ChemBase编号: 121612
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c12n(c(c(c(c1C(=O)N)C)CCC(=O)O)C)c1c(n2)cccc1
• Canonical SMILES: OC(=O)CCc1c(C)c(C(=O)N)c2n(c1C)c1ccccc1n2
• InChI: InChI=1S/C17H17N3O3/c1-9-11(7-8-14(21)22)10(2)20-13-6-4-3-5-12(13)19-17(20)15(9)16(18)23/h3-6H,7-8H2,1-2H3,(H2,18,23)(H,21,22)
• InChIKey: LLGUEYOQSHWHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{10-carbamoyl-11,13-dimethyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-12-yl}propanoic acid
• IUPAC传统名: 3-{10-carbamoyl-11,13-dimethyl-1,8-diazatricyclo[7.4.0.0^2,^7]trideca-2,4,6,8,10,12-hexaen-12-yl}propanoic acid
• 别名: 3-(4-carbamoyl-1,3-dimethylbenzo[4,5]imidazo[1,2-a]pyridin-2-yl)propanoic acid

登记号

• PubChem SID: 162215965
• PubChem CID: 4737227

理论计算性质

• Acid pKa: 4.102209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43477073
• LogD (pH = 7.4): -1.0342356
• Log P: 0.58237916
• 摩尔折射率: 87.07 cm^3
• 极化性: 33.194473 Å^3
• 极化表面积: 97.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true