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

• ChemBase编号: 218724
• 分子式: C26H27N3O7
• 平均质量: 493.50848
• 单一同位素质量: 493.18490022
• SMILES: [C@@H]12C(=O)N(C[C@@]31O[C@H]([C@H]2C(=O)Nc1cc(c(c(c1)OC)OC)OC)C=C3)c1ccc(NC(=O)C)cc1
• Canonical SMILES: COc1cc(NC(=O)[C@@H]2[C@@H]3C=C[C@]4([C@H]2C(=O)N(C4)c2ccc(cc2)NC(=O)C)O3)cc(c1OC)OC
• InChI: InChI=1S/C26H27N3O7/c1-14(30)27-15-5-7-17(8-6-15)29-13-26-10-9-18(36-26)21(22(26)25(29)32)24(31)28-16-11-19(33-2)23(35-4)20(12-16)34-3/h5-12,18,21-22H,13H2,1-4H3,(H,27,30)(H,28,31)/t18-,21+,22+,26-/m0/s1
• InChIKey: JGTYYGOXBQQZLB-DUWWHKKTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164274634
• PubChem CID: 71753310

理论计算性质

• Acid pKa: 12.906909
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0124859
• LogD (pH = 7.4): 1.0124846
• Log P: 1.012486
• 摩尔折射率: 132.259 cm^3
• 极化性: 49.667885 Å^3
• 极化表面积: 115.43 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

• 分类: Derivatives & analogs of Natural Compounds