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

• ChemBase编号: 198807
• 分子式: C18H19NO4
• 平均质量: 313.34776
• 单一同位素质量: 313.13140809
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OC)C=C3)CN(C1=O)CCc1ccccc1
• Canonical SMILES: COC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1ccccc1)O2
• InChI: InChI=1S/C18H19NO4/c1-22-17(21)14-13-7-9-18(23-13)11-19(16(20)15(14)18)10-8-12-5-3-2-4-6-12/h2-7,9,13-15H,8,10-11H2,1H3/t13-,14?,15+,18-/m1/s1
• InChIKey: DOEYEWKFJDCWRZ-NYELBAIQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254717
• PubChem CID: 16399259

理论计算性质

• Acid pKa: 16.097996
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3145574
• LogD (pH = 7.4): 1.3145574
• Log P: 1.3145574
• 摩尔折射率: 84.0882 cm^3
• 极化性: 32.682655 Å^3
• 极化表面积: 55.84 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