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

• ChemBase编号: 193161
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: C12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC)C=C3)c1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3(C1C(=O)N(C3)c1ccccc1C)O2
• InChI: InChI=1S/C18H19NO4/c1-3-22-17(21)14-13-8-9-18(23-13)10-19(16(20)15(14)18)12-7-5-4-6-11(12)2/h4-9,13-15H,3,10H2,1-2H3/t13-,14?,15?,18-/m1/s1
• InChIKey: MCUHIBYSSDHIOM-SEVFCGSRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249071
• PubChem CID: 16398018

理论计算性质

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.790738
• 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: 32.59621 Å^3
• 极化表面积: 55.84 Å^2

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds