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

• ChemBase编号: 191751
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: n12c([C@@H]3CN(C(=O)Nc4cc(ccc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Cc1cccc(c1)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H21N3O2/c1-13-4-2-5-16(8-13)20-19(24)21-10-14-9-15(12-21)17-6-3-7-18(23)22(17)11-14/h2-8,14-15H,9-12H2,1H3,(H,20,24)
• InChIKey: QLEGWPDWXNOEIY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164247661
• PubChem CID: 765070

理论计算性质

• Acid pKa: 13.424535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.751209
• LogD (pH = 7.4): 1.7512087
• Log P: 1.751209
• 摩尔折射率: 96.6672 cm^3
• 极化性: 35.063408 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 1
• 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