1-(3-hydroxyadamantan-1-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 595515
• 分子式: C22H23NO5
• 平均质量: 381.42172
• 单一同位素质量: 381.15762284
• SMILES: c1(cn(C23CC4(CC(C2)CC(C3)C4)O)cc(c1=O)Oc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(cc(c1=O)Oc1ccccc1)C12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C22H23NO5/c24-19-17(20(25)26)11-23(12-18(19)28-16-4-2-1-3-5-16)21-7-14-6-15(8-21)10-22(27,9-14)13-21/h1-5,11-12,14-15,27H,6-10,13H2,(H,25,26)
• InChIKey: PUCIEHVYEATDSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-hydroxyadamantan-1-yl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 1-(3-hydroxyadamantan-1-yl)-4-oxo-5-phenoxypyridine-3-carboxylic acid
• 别名: 1-(3-hydroxy-1-adamantyl)-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9815345
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.97725785
• LogD (pH = 7.4): -0.6650895
• Log P: 2.504476
• 摩尔折射率: 102.468 cm^3
• 极化性: 39.439453 Å^3
• 极化表面积: 87.07 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: 5
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.83
• 极化表面积: 88.76 Å^2
• 可自由旋转的化学键: 4