ethyl (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: 194403
• 分子式: C18H19NO5
• 平均质量: 329.34716
• 单一同位素质量: 329.12632271
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC)C=C3)c1ccc(cc1)OC
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)OC)O2
• InChI: InChI=1S/C18H19NO5/c1-3-23-17(21)14-13-8-9-18(24-13)10-19(16(20)15(14)18)11-4-6-12(22-2)7-5-11/h4-9,13-15H,3,10H2,1-2H3/t13-,14?,15+,18-/m1/s1
• InChIKey: BGQRXMCVRTWFOQ-NYELBAIQSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (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: ethyl (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: 164250313
• PubChem CID: 16398312

理论计算性质

• Acid pKa: 12.795993
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1585182
• LogD (pH = 7.4): 1.1585165
• Log P: 1.1585182
• 摩尔折射率: 85.71 cm^3
• 极化性: 33.374256 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 5
• 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