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

• ChemBase编号: 225863
• 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)NCc1ncccc1
• Canonical SMILES: O=C(CN1c2ccccc2C(=O)N2[C@H](C1=O)CCC2)NCc1ccccn1
• InChI: InChI=1S/C20H20N4O3/c25-18(22-12-14-6-3-4-10-21-14)13-24-16-8-2-1-7-15(16)19(26)23-11-5-9-17(23)20(24)27/h1-4,6-8,10,17H,5,9,11-13H2,(H,22,25)/t17-/m0/s1
• InChIKey: AOOWWOKFKPXTKY-KRWDZBQOSA-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-ylmethyl)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-ylmethyl)acetamide

登记号

• PubChem SID: 164281773
• PubChem CID: 71691878

理论计算性质

• Acid pKa: 13.270763
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15710495
• LogD (pH = 7.4): 0.17485484
• Log P: 0.1750868
• 摩尔折射率: 98.3729 cm^3
• 极化性: 37.560345 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