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

• ChemBase编号: 194020
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCC)C=C3)c1c(OC)cccc1
• Canonical SMILES: CCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccccc1OC)O2
• InChI: InChI=1S/C19H21NO5/c1-3-10-24-18(22)15-14-8-9-19(25-14)11-20(17(21)16(15)19)12-6-4-5-7-13(12)23-2/h4-9,14-16H,3,10-11H2,1-2H3/t14-,15?,16+,19-/m1/s1
• InChIKey: RKTXWYRYYFZZSC-QBKPQXPVSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249930
• PubChem CID: 16398222

理论计算性质

• Acid pKa: 12.758098
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6810405
• LogD (pH = 7.4): 1.6810387
• Log P: 1.6810406
• 摩尔折射率: 90.234 cm^3
• 极化性: 35.209583 Å^3
• 极化表面积: 65.07 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

• 分类: Derivatives & analogs of Natural Compounds