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

• ChemBase编号: 189378
• 分子式: C20H21NO4
• 平均质量: 339.38504
• 单一同位素质量: 339.14705816
• SMILES: [C@@]123[C@H](C(=O)N(C2CC=C)c2ccccc2)C([C@@H](O1)C=C3)C(=O)OCC
• Canonical SMILES: C=CCC1N(c2ccccc2)C(=O)[C@H]2[C@]31C=C[C@H](O3)C2C(=O)OCC
• InChI: InChI=1S/C20H21NO4/c1-3-8-15-20-12-11-14(25-20)16(19(23)24-4-2)17(20)18(22)21(15)13-9-6-5-7-10-13/h3,5-7,9-12,14-17H,1,4,8H2,2H3/t14-,15?,16?,17+,20-/m1/s1
• InChIKey: SWEOKISNCSPDIY-RKROSOFCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245288
• PubChem CID: 16397311

理论计算性质

• Acid pKa: 12.693311
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3958676
• LogD (pH = 7.4): 2.3958654
• Log P: 2.3958676
• 摩尔折射率: 92.8347 cm^3
• 极化性: 36.101185 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: 2 Isomers (3:2)
• 分类: Derivatives & analogs of Natural Compounds