4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

• ChemBase编号: 14930
• 分子式: C15H14N2O4
• 平均质量: 286.28266
• 单一同位素质量: 286.09535694
• SMILES: C123C(C(C(O1)C=C3)C(=O)O)C(=O)N(C2)Cc1ccncc1
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)Cc1ccncc1)O2
• InChI: InChI=1S/C15H14N2O4/c18-13-12-11(14(19)20)10-1-4-15(12,21-10)8-17(13)7-9-2-5-16-6-3-9/h1-6,10-12H,7-8H2,(H,19,20)
• InChIKey: UMRDXBPZTJBZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid; 4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: 4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid; 4-oxo-3-(pyridin-4-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: 4-Oxo-3-pyridin-4-ylmethyl-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid; 1-oxo-2-(pyridin-4-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

登记号

• MDL号: MFCD06411479
• PubChem SID: 160978237
• PubChem CID: 647721

理论计算性质

• Acid pKa: 3.7597833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8638436
• LogD (pH = 7.4): -3.4407907
• Log P: -1.3234606
• 摩尔折射率: 72.4072 cm^3
• 极化性: 27.904617 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false