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

• ChemBase编号: 188667
• 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@]32O[C@H](C1(C(=O)O)C)C=C3)c1ccccc1
• Canonical SMILES: OC(=O)C1(C)[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1ccccc1)O2
• InChI: InChI=1S/C16H15NO4/c1-15(14(19)20)11-7-8-16(21-11)9-17(13(18)12(15)16)10-5-3-2-4-6-10/h2-8,11-12H,9H2,1H3,(H,19,20)/t11-,12?,15?,16-/m1/s1
• InChIKey: SHILXQQNBXOABD-NKYJIASMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244577
• PubChem CID: 16397160

理论计算性质

• Acid pKa: 4.0171466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12352506
• LogD (pH = 7.4): -1.779651
• Log P: 1.3695017
• 摩尔折射率: 74.2301 cm^3
• 极化性: 28.755302 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: Rare Derivatives of Natural Compounds