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

• ChemBase编号: 194817
• 分子式: C19H21NO4
• 平均质量: 327.37434
• 单一同位素质量: 327.14705816
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCC)C=C3)C(c1ccccc1)C
• Canonical SMILES: CCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C(c1ccccc1)C)O2
• InChI: InChI=1S/C19H21NO4/c1-3-23-18(22)15-14-9-10-19(24-14)11-20(17(21)16(15)19)12(2)13-7-5-4-6-8-13/h4-10,12,14-16H,3,11H2,1-2H3/t12?,14-,15?,16+,19-/m1/s1
• InChIKey: ILQMKZPYGIFLIP-XWNLMSGQSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250727
• PubChem CID: 16398413

理论计算性质

• Acid pKa: 16.042242
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7992791
• LogD (pH = 7.4): 1.7992792
• Log P: 1.7992792
• 摩尔折射率: 88.5006 cm^3
• 极化性: 34.51692 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

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