pentyl (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: 195115
• 分子式: C21H25NO5
• 平均质量: 371.4269
• 单一同位素质量: 371.17327291
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@H](C2C(=O)OCCCCC)C=C3)c1ccc(cc1)OC
• Canonical SMILES: CCCCCOC(=O)C1[C@@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)OC)O2
• InChI: InChI=1S/C21H25NO5/c1-3-4-5-12-26-20(24)17-16-10-11-21(27-16)13-22(19(23)18(17)21)14-6-8-15(25-2)9-7-14/h6-11,16-18H,3-5,12-13H2,1-2H3/t16-,17?,18+,21-/m1/s1
• InChIKey: NBEGDXYKLUBHOD-PJNGNRRGSA-N

名称和登记号

名称

• IUPAC标准名: pentyl (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: pentyl (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: 164251025
• PubChem CID: 16398500

理论计算性质

• Acid pKa: 12.795988
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5701778
• LogD (pH = 7.4): 2.5701761
• Log P: 2.570178
• 摩尔折射率: 99.436 cm^3
• 极化性: 38.87721 Å^3
• 极化表面积: 65.07 Å^2
• 可自由旋转的化学键: 8
• 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