6-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 546123
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](n1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)CC(C)C
• InChI: InChI=1S/C15H17N3O3/c1-9(2)5-11(8-19)18-4-3-13-12(15(18)21)6-10(7-16)14(20)17-13/h3-4,6,9,11,19H,5,8H2,1-2H3,(H,17,20)/t11-/m0/s1
• InChIKey: KHPGQXYWYQDGJE-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840378
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0010714558
• LogD (pH = 7.4): -0.01243546
• Log P: 0.0012471423
• 摩尔折射率: 79.048 cm^3
• 极化性: 29.09725 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.43
• 极化表面积: 98.88 Å^2
• 可自由旋转的化学键: 4