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

• ChemBase编号: 194754
• 分子式: C19H15NO4
• 平均质量: 321.3267
• 单一同位素质量: 321.10010797
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)O)C=C3)c1c2c(ccc1)cccc2
• Canonical SMILES: OC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc3c1cccc3)O2
• InChI: InChI=1S/C19H15NO4/c21-17-16-15(18(22)23)14-8-9-19(16,24-14)10-20(17)13-7-3-5-11-4-1-2-6-12(11)13/h1-9,14-16H,10H2,(H,22,23)/t14-,15?,16+,19-/m1/s1
• InChIKey: QPIMZZREQHWMAF-QBKPQXPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250664
• PubChem CID: 16398392

理论计算性质

• Acid pKa: 4.156779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44329154
• LogD (pH = 7.4): -1.2594299
• Log P: 1.8029642
• 摩尔折射率: 86.1793 cm^3
• 极化性: 34.374065 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