6-{1-oxaspiro[4.4]nonan-3-yl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 735749
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)C1CC2(OC1)CCCC2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)C1COC2(C1)CCCC2
• InChI: InChI=1S/C17H17N3O3/c18-9-11-7-13-14(19-15(11)21)3-6-20(16(13)22)12-8-17(23-10-12)4-1-2-5-17/h3,6-7,12H,1-2,4-5,8,10H2,(H,19,21)
• InChIKey: SBVSWMRJKCQAIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-oxaspiro[4.4]nonan-3-yl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-{1-oxaspiro[4.4]nonan-3-yl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-(1-oxaspiro[4.4]non-3-yl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840377
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20018522
• LogD (pH = 7.4): 0.18667828
• Log P: 0.20036091
• 摩尔折射率: 84.5762 cm^3
• 极化性: 31.399376 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.74
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 1