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

• ChemBase编号: 192912
• 分子式: C16H15NO4
• 平均质量: 285.2946
• 单一同位素质量: 285.10010797
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)c1c(C)cccc1
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1ccccc1C)O2
• InChI: InChI=1S/C16H15NO4/c1-9-4-2-3-5-10(9)17-8-16-7-6-11(21-16)12(15(19)20)13(16)14(17)18/h2-7,11-13H,8H2,1H3,(H,19,20)/t11-,12?,13?,16-/m1/s1
• InChIKey: VYOXIQJGYVCXOY-NEQJSVFRSA-N

名称和登记号

名称

• IUPAC标准名: (1S,7R)-3-(2-methylphenyl)-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-(2-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylic acid

登记号

• PubChem SID: 164248822
• PubChem CID: 16397947

理论计算性质

• Acid pKa: 4.0914707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.094976455
• LogD (pH = 7.4): -1.7773724
• Log P: 1.3269088
• 摩尔折射率: 74.7703 cm^3
• 极化性: 28.68146 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

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds