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

• ChemBase编号: 121681
• 分子式: C12H10N2O4S
• 平均质量: 278.2838
• 单一同位素质量: 278.03612781
• SMILES: N1(C(=O)C2[C@@]3(C1)O[C@H](C2C(=O)O)C=C3)c1nccs1
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1nccs1)O2
• InChI: InChI=1S/C12H10N2O4S/c15-9-8-7(10(16)17)6-1-2-12(8,18-6)5-14(9)11-13-3-4-19-11/h1-4,6-8H,5H2,(H,16,17)/t6-,7?,8?,12-/m1/s1
• InChIKey: KGBDEFWFIYRKEU-RQJWEMJLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216034
• PubChem CID: 16394730

理论计算性质

• Acid pKa: 3.821283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5252539
• LogD (pH = 7.4): -3.096017
• Log P: 0.15653025
• 摩尔折射率: 64.4108 cm^3
• 极化性: 24.875763 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true