(1S,5R,6S,7R)-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 309768
• 分子式: C10H11NO4
• 平均质量: 209.19864
• 单一同位素质量: 209.06880784
• SMILES: [C@@H]12[C@]3(O[C@@H]([C@H]2C(=O)O)C=C3)CN(C1=O)C
• Canonical SMILES: OC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C)O2
• InChI: InChI=1S/C10H11NO4/c1-11-4-10-3-2-5(15-10)6(9(13)14)7(10)8(11)12/h2-3,5-7H,4H2,1H3,(H,13,14)/t5-,6-,7+,10-/m1/s1
• InChIKey: DSGNMFPBRAMEKL-QGOVLLJGSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R,6S,7R)-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• IUPAC传统名: (1S,5R,6S,7R)-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid
• 别名: rac-(1S,5R,6S,7R)-3-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxylic acid

登记号

• MDL号: MFCD18917072

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3651881
• LogD (pH = 7.4): -4.010213
• Log P: -0.844471
• 摩尔折射率: 49.9515 cm^3
• 极化性: 19.273182 Å^3
• 极化表面积: 66.84 Å^2