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

• ChemBase编号: 225950
• 分子式: C20H17F3N4O3
• 平均质量: 418.3691896
• 单一同位素质量: 418.12527508
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1cnc(C(F)(F)F)cc1
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C20H17F3N4O3/c21-20(22,23)16-8-7-12(10-24-16)25-17(28)11-27-14-5-2-1-4-13(14)18(29)26-9-3-6-15(26)19(27)30/h1-2,4-5,7-8,10,15H,3,6,9,11H2,(H,25,28)/t15-/m0/s1
• InChIKey: DKIKVSTXBDQOFQ-HNNXBMFYSA-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-(trifluoromethyl)pyridin-3-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-(trifluoromethyl)pyridin-3-yl]acetamide

登记号

• PubChem SID: 164281860
• PubChem CID: 71691948

理论计算性质

• Acid pKa: 11.897124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6504027
• LogD (pH = 7.4): 1.6503955
• Log P: 1.650409
• 摩尔折射率: 101.4426 cm^3
• 极化性: 36.932682 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 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