2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 396690
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C16H18N4O3/c17-13(22)10-6-9-2-1-3-11(9)18-14(10)20-5-4-16(8-20)7-12(21)19-15(16)23/h6H,1-5,7-8H2,(H2,17,22)(H,19,21,23)
• InChIKey: ONWPADDCHXFACF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-(6,8-dioxo-2,7-diazaspiro[4.4]non-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.110254
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5463048
• LogD (pH = 7.4): 0.042414628
• Log P: 0.060118623
• 摩尔折射率: 83.3177 cm^3
• 极化性: 30.849054 Å^3
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.11
• LOG S: -2.81
• 极化表面积: 105.39 Å^2
• 可自由旋转的化学键: 2