propyl (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: 194696
• 分子式: C20H23NO4
• 平均质量: 341.40092
• 单一同位素质量: 341.16270822
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCC)C=C3)C(c1ccccc1)C
• Canonical SMILES: CCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)C(c1ccccc1)C)O2
• InChI: InChI=1S/C20H23NO4/c1-3-11-24-19(23)16-15-9-10-20(25-15)12-21(18(22)17(16)20)13(2)14-7-5-4-6-8-14/h4-10,13,15-17H,3,11-12H2,1-2H3/t13?,15-,16?,17+,20-/m1/s1
• InChIKey: LXLHQAVQEUNDCO-GVORJVDJSA-N

名称和登记号

名称

• IUPAC标准名: propyl (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: propyl (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: 164250606
• PubChem CID: 16398372

理论计算性质

• Acid pKa: 16.042236
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3218017
• LogD (pH = 7.4): 2.3218017
• Log P: 2.3218017
• 摩尔折射率: 93.0246 cm^3
• 极化性: 36.354534 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: Isomers (3:2)
• 分类: Derivatives & analogs of Natural Compounds