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

• ChemBase编号: 195110
• 分子式: C23H21NO5
• 平均质量: 391.41654
• 单一同位素质量: 391.14197278
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCc1ccccc1)C=C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C[C@@]23[C@H](C1=O)C([C@@H](O3)C=C2)C(=O)OCc1ccccc1
• InChI: InChI=1S/C23H21NO5/c1-27-17-9-7-16(8-10-17)24-14-23-12-11-18(29-23)19(20(23)21(24)25)22(26)28-13-15-5-3-2-4-6-15/h2-12,18-20H,13-14H2,1H3/t18-,19?,20+,23-/m1/s1
• InChIKey: FGCRNGIMEMHLIU-KOLTXKIZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251020
• PubChem CID: 16398498

理论计算性质

• Acid pKa: 12.795693
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5261834
• LogD (pH = 7.4): 2.5261817
• Log P: 2.5261834
• 摩尔折射率: 105.574 cm^3
• 极化性: 41.08827 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