8-(5-carboxypyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 475769
• 分子式: C15H17N3O5
• 平均质量: 319.31258
• 单一同位素质量: 319.11682066
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1ncc(C(=O)O)cc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1ccc(cn1)C(=O)O)C(=O)O
• InChI: InChI=1S/C15H17N3O5/c19-12-7-10(14(22)23)15(17-12)3-5-18(6-4-15)11-2-1-9(8-16-11)13(20)21/h1-2,8,10H,3-7H2,(H,17,19)(H,20,21)(H,22,23)
• InChIKey: STKNLVCUENBQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-carboxypyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(5-carboxypyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(5-carboxypyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.5580726
• LogD (pH = 7.4): -6.14701
• Log P: -2.0087276
• 摩尔折射率: 79.5958 cm^3
• 极化性: 29.907682 Å^3
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 1.9712192

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.04
• LOG S: -1.95
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 3