2-methylpropyl (1S,5R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

• ChemBase编号: 195027
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC(C)C)C=C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCC(C)C
• InChI: InChI=1S/C20H23NO5/c1-12(2)10-25-19(23)16-15-8-9-20(26-15)11-21(18(22)17(16)20)13-4-6-14(24-3)7-5-13/h4-9,12,15-17H,10-11H2,1-3H3/t15-,16?,17+,20-/m1/s1
• InChIKey: ADXMEDXXZXKINF-MQWDNKACSA-N

名称和登记号

名称

• IUPAC标准名: 2-methylpropyl (1S,5R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate
• IUPAC传统名: 2-methylpropyl (1S,5R,7R)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxylate

登记号

• PubChem SID: 164250937
• PubChem CID: 16398478

理论计算性质

• Acid pKa: 12.795984
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0460134
• LogD (pH = 7.4): 2.0460117
• Log P: 2.0460134
• 摩尔折射率: 94.7056 cm^3
• 极化性: 37.04182 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 6
• 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