(5S,7R)-N-(furan-2-ylmethyl)-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase编号: 218822
• 分子式: C21H20N2O5
• 平均质量: 380.3939
• 单一同位素质量: 380.13722175
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)NCc1occc1)C=C3)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1C[C@@]23[C@H](C1=O)[C@H]([C@H](O3)C=C2)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H20N2O5/c1-26-14-6-4-13(5-7-14)23-12-21-9-8-16(28-21)17(18(21)20(23)25)19(24)22-11-15-3-2-10-27-15/h2-10,16-18H,11-12H2,1H3,(H,22,24)/t16-,17+,18+,21-/m1/s1
• InChIKey: ZJFXHINRGHZLSY-OEMYIYORSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274732
• PubChem CID: 40816241

理论计算性质

• Acid pKa: 12.809403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85726935
• LogD (pH = 7.4): 0.8572678
• Log P: 0.8572694
• 摩尔折射率: 99.9147 cm^3
• 极化性: 38.43686 Å^3
• 极化表面积: 81.01 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

• 分类: Derivatives & analogs of Natural Compounds