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

• ChemBase编号: 194893
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC)C=C3)c1ccc(cc1)C
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)C)O2
• InChI: InChI=1S/C18H19NO4/c1-3-22-17(21)14-13-8-9-18(23-13)10-19(16(20)15(14)18)12-6-4-11(2)5-7-12/h4-9,13-15H,3,10H2,1-2H3/t13-,14?,15+,18-/m1/s1
• InChIKey: FFWORHUJCFCVGH-NYELBAIQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250803
• PubChem CID: 16398439

理论计算性质

• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.794194
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8296108
• LogD (pH = 7.4): 1.8296092
• Log P: 1.8296108
• 摩尔折射率: 84.288 cm^3
• 极化性: 32.59524 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds