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

• ChemBase编号: 194878
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: [C@@H]12[C@]3(O[C@H](C2C(=O)OCC)C=C3)CN(C1=O)Cc1ccc(cc1)C
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)Cc1ccc(cc1)C)O2
• InChI: InChI=1S/C19H21NO4/c1-3-23-18(22)15-14-8-9-19(24-14)11-20(17(21)16(15)19)10-13-6-4-12(2)5-7-13/h4-9,14-16H,3,10-11H2,1-2H3/t14-,15?,16+,19-/m1/s1
• InChIKey: ZRPJZVCYFPIXTC-QBKPQXPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250788
• PubChem CID: 16398434

理论计算性质

• Acid pKa: 16.065191
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8961256
• LogD (pH = 7.4): 1.8961256
• Log P: 1.8961256
• 摩尔折射率: 89.123 cm^3
• 极化性: 34.441525 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