(1S,7R)-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

• ChemBase编号: 121683
• 分子式: C13H12N2O5
• 平均质量: 276.24478
• 单一同位素质量: 276.07462149
• SMILES: N1(C(=O)C2[C@]3(O[C@H](C2C(=O)O)C=C3)C1)c1noc(c1)C
• Canonical SMILES: Cc1cc(no1)N1C[C@]23C(C1=O)C([C@@H](O2)C=C3)C(=O)O
• InChI: InChI=1S/C13H12N2O5/c1-6-4-8(14-20-6)15-5-13-3-2-7(19-13)9(12(17)18)10(13)11(15)16/h2-4,7,9-10H,5H2,1H3,(H,17,18)/t7-,9?,10?,13-/m1/s1
• InChIKey: RCRBLLBFYVWIES-QQNFCMCUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216036
• PubChem CID: 16394732

理论计算性质

• Acid pKa: 3.9444482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.590846
• LogD (pH = 7.4): -3.218017
• Log P: -0.027948292
• 摩尔折射率: 66.6343 cm^3
• 极化性: 24.842146 Å^3
• 极化表面积: 92.87 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true