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

• ChemBase编号: 194855
• 分子式: C20H17NO4
• 平均质量: 335.35328
• 单一同位素质量: 335.11575803
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OC)C=C3)c1c2c(ccc1)cccc2
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1cccc3c1cccc3)O2
• InChI: InChI=1S/C20H17NO4/c1-24-19(23)16-15-9-10-20(25-15)11-21(18(22)17(16)20)14-8-4-6-12-5-2-3-7-13(12)14/h2-10,15-17H,11H2,1H3/t15-,16?,17+,20-/m1/s1
• InChIKey: VYDNZHOTMXWAQJ-MQWDNKACSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250765
• PubChem CID: 16398426

理论计算性质

• Acid pKa: 12.782337
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9488583
• LogD (pH = 7.4): 1.9488565
• Log P: 1.9488583
• 摩尔折射率: 90.9484 cm^3
• 极化性: 36.46952 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 3
• 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