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

• ChemBase编号: 16652
• 分子式: C15H13NO4
• 平均质量: 271.26802
• 单一同位素质量: 271.0844579
• SMILES: C123C(C(C(O2)C=C3)C(=O)O)C(=O)N(C1)c1ccccc1
• Canonical SMILES: OC(=O)C1C2C=CC3(C1C(=O)N(C3)c1ccccc1)O2
• InChI: InChI=1S/C15H13NO4/c17-13-12-11(14(18)19)10-6-7-15(12,20-10)8-16(13)9-4-2-1-3-5-9/h1-7,10-12H,8H2,(H,18,19)
• InChIKey: JBIMAHPIXSSPOO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD02766468
• PubChem SID: 160979959
• PubChem CID: 2772089

理论计算性质

• Acid pKa: 3.9904876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.70512927
• LogD (pH = 7.4): -2.3510134
• Log P: 0.81348747
• 摩尔折射率: 69.7291 cm^3
• 极化性: 26.923643 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2
• 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