2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-6-phenylpyridine-3-carboxylic acid

• ChemBase编号: 529525
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C19H17N3O4/c23-15-10-19(18(26)21-15)8-9-22(11-19)16-13(17(24)25)6-7-14(20-16)12-4-2-1-3-5-12/h1-7H,8-11H2,(H,24,25)(H,21,23,26)
• InChIKey: DBCKOUUITAWTPP-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}-6-phenylpyridine-3-carboxylic acid
• IUPAC传统名: 2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-6-phenylpyridine-3-carboxylic acid
• 别名: 2-(6,8-dioxo-2,7-diazaspiro[4.4]non-2-yl)-6-phenylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.725817
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.34919393
• LogD (pH = 7.4): -0.9526926
• Log P: 0.5034246
• 摩尔折射率: 93.8023 cm^3
• 极化性: 36.571793 Å^3
• 极化表面积: 99.6 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: 5
• 质子供体: 2
• Log P: 1.03
• LOG S: -4.63
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 3