(1S,9R)-N-(3-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

• ChemBase编号: 205644
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n12c([C@@H]3CN(C(=O)Nc4cc(C(=O)C)ccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H21N3O3/c1-13(24)15-4-2-5-17(9-15)21-20(26)22-10-14-8-16(12-22)18-6-3-7-19(25)23(18)11-14/h2-7,9,14,16H,8,10-12H2,1H3,(H,21,26)
• InChIKey: DYEAGJDJHRJTEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-N-(3-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide
• IUPAC传统名: (1S,9R)-N-(3-acetylphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carboxamide

登记号

• PubChem SID: 164261554
• PubChem CID: 1774432

理论计算性质

• Acid pKa: 13.117373
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79543513
• LogD (pH = 7.4): 0.79543436
• Log P: 0.7954352
• 摩尔折射率: 102.0288 cm^3
• 极化性: 37.044365 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 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