3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid

• ChemBase编号: 14931
• 分子式: C15H22N2O4
• 平均质量: 294.34618
• 单一同位素质量: 294.15795719
• SMILES: C123C(C(C(O1)C=C3)C(=O)O)C(=O)N(C2)CCN(CC)CC
• Canonical SMILES: CCN(CCN1CC23C(C1=O)C(C(O3)C=C2)C(=O)O)CC
• InChI: InChI=1S/C15H22N2O4/c1-3-16(4-2)7-8-17-9-15-6-5-10(21-15)11(14(19)20)12(15)13(17)18/h5-6,10-12H,3-4,7-9H2,1-2H3,(H,19,20)
• InChIKey: KMCWJCUNYIWRDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• IUPAC传统名: 3-[2-(diethylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid
• 别名: 3-(2-Diethylamino-ethyl)-4-oxo-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid

登记号

• MDL号: MFCD06411480
• PubChem SID: 160978238
• PubChem CID: 3157617

理论计算性质

• Acid pKa: 3.74053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8481588
• LogD (pH = 7.4): -2.8506508
• Log P: -2.8441637
• 摩尔折射率: 77.4678 cm^3
• 极化性: 29.925396 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 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