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

• ChemBase编号: 218863
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@H]2C(=O)NCCc1ccc(cc1)OC)C=C3)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccc(cc1)NC(=O)C)O2
• InChI: InChI=1S/C26H27N3O5/c1-16(30)28-18-5-7-19(8-6-18)29-15-26-13-11-21(34-26)22(23(26)25(29)32)24(31)27-14-12-17-3-9-20(33-2)10-4-17/h3-11,13,21-23H,12,14-15H2,1-2H3,(H,27,31)(H,28,30)/t21-,22-,23+,26-/m1/s1
• InChIKey: CRIJIRYAPRCOGQ-KWNHSTDBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274773
• PubChem CID: 40816268

理论计算性质

• Acid pKa: 13.091184
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3233943
• LogD (pH = 7.4): 1.3233935
• Log P: 1.3233943
• 摩尔折射率: 127.1418 cm^3
• 极化性: 48.266945 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds