3-[3-(1H-imidazol-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 122119
• 分子式: C15H17N3O4
• 平均质量: 303.31318
• 单一同位素质量: 303.12190604
• SMILES: C12C3(OC(C2C(=O)O)C=C3)CN(C1=O)CCCn1cncc1
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)CCCn1cncc1)O2
• InChI: InChI=1S/C15H17N3O4/c19-13-12-11(14(20)21)10-2-3-15(12,22-10)8-18(13)6-1-5-17-7-4-16-9-17/h2-4,7,9-12H,1,5-6,8H2,(H,20,21)
• InChIKey: HNARYFHSHQGQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: 3-[3-(imidazol-1-yl)propyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: 2-(3-(1H-imidazol-1-yl)propyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

登记号

• PubChem SID: 162216472
• PubChem CID: 4914576

理论计算性质

• Acid pKa: 3.9780657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7060859
• LogD (pH = 7.4): -2.3953676
• Log P: -1.6749798
• 摩尔折射率: 76.7574 cm^3
• 极化性: 29.33465 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true