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

• ChemBase编号: 217901
• 分子式: C25H25N3O6
• 平均质量: 463.4825
• 单一同位素质量: 463.17433554
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@H]2C(=O)Nc1cc(cc(c1)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(c1)OC
• InChI: InChI=1S/C25H25N3O6/c1-14(29)26-15-4-6-17(7-5-15)28-13-25-9-8-20(34-25)21(22(25)24(28)31)23(30)27-16-10-18(32-2)12-19(11-16)33-3/h4-12,20-22H,13H2,1-3H3,(H,26,29)(H,27,30)/t20-,21-,22+,25-/m1/s1
• InChIKey: IAGRGOOFTYDHQB-ILSIFQBBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164273811
• PubChem CID: 52193365

理论计算性质

• Acid pKa: 12.770678
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1701572
• LogD (pH = 7.4): 1.1701554
• Log P: 1.1701572
• 摩尔折射率: 125.7958 cm^3
• 极化性: 47.12331 Å^3
• 极化表面积: 106.2 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