2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-(6-methylpyridin-2-yl)acetamide

• ChemBase编号: 226027
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1nc(ccc1)C
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1cccc(n1)C
• InChI: InChI=1S/C20H20N4O3/c1-13-6-4-10-17(21-13)22-18(25)12-24-15-8-3-2-7-14(15)19(26)23-11-5-9-16(23)20(24)27/h2-4,6-8,10,16H,5,9,11-12H2,1H3,(H,21,22,25)/t16-/m0/s1
• InChIKey: WCJROEPKAHSXGT-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(6-methylpyridin-2-yl)acetamide
• IUPAC传统名: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(6-methylpyridin-2-yl)acetamide

登记号

• PubChem SID: 164281937
• PubChem CID: 71692014

理论计算性质

• Acid pKa: 11.636061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.040644
• LogD (pH = 7.4): 1.1115252
• Log P: 1.112538
• 摩尔折射率: 100.7459 cm^3
• 极化性: 37.48051 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 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