6-[(1R)-2-hydroxy-1-phenylethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 538671
• 分子式: C17H13N3O3
• 平均质量: 307.30342
• 单一同位素质量: 307.09569129
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)[C@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](n1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)c1ccccc1
• InChI: InChI=1S/C17H13N3O3/c18-9-12-8-13-14(19-16(12)22)6-7-20(17(13)23)15(10-21)11-4-2-1-3-5-11/h1-8,15,21H,10H2,(H,19,22)/t15-/m0/s1
• InChIKey: WAPHURQRFRTADK-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R)-2-hydroxy-1-phenylethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(1R)-2-hydroxy-1-phenylethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(1R)-2-hydroxy-1-phenylethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840196
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11462639
• LogD (pH = 7.4): 0.10111391
• Log P: 0.11480215
• 摩尔折射率: 85.2384 cm^3
• 极化性: 31.302074 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.58
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 3