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

• ChemBase编号: 226190
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1ncccc1
• Canonical SMILES: O=C(CN1c2ccccc2C(=O)N2[C@H](C1=O)CCC2)Nc1ccccn1
• InChI: InChI=1S/C19H18N4O3/c24-17(21-16-9-3-4-10-20-16)12-23-14-7-2-1-6-13(14)18(25)22-11-5-8-15(22)19(23)26/h1-4,6-7,9-10,15H,5,8,11-12H2,(H,20,21,24)/t15-/m0/s1
• InChIKey: BGJSHRYHCUDUJA-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-(pyridin-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-(pyridin-2-yl)acetamide

登记号

• PubChem SID: 164282100
• PubChem CID: 71692157

理论计算性质

• Acid pKa: 11.631599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96753114
• LogD (pH = 7.4): 0.980968
• Log P: 0.9811678
• 摩尔折射率: 96.1544 cm^3
• 极化性: 35.720036 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