8-(5-carboxy-3-chloropyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 549263
• 分子式: C15H16ClN3O5
• 平均质量: 353.75764
• 单一同位素质量: 353.07784831
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1ncc(C(=O)O)cc1Cl)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1ncc(cc1Cl)C(=O)O)C(=O)O
• InChI: InChI=1S/C15H16ClN3O5/c16-10-5-8(13(21)22)7-17-12(10)19-3-1-15(2-4-19)9(14(23)24)6-11(20)18-15/h5,7,9H,1-4,6H2,(H,18,20)(H,21,22)(H,23,24)
• InChIKey: QNUYCNNEZHLDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-carboxy-3-chloropyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(5-carboxy-3-chloropyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(5-carboxy-3-chloropyridin-2-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8802075
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.2634401
• LogD (pH = 7.4): -6.2799973
• Log P: -0.69800395
• 摩尔折射率: 84.4006 cm^3
• 极化性: 31.886585 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.58
• LOG S: -2.27
• 极化表面积: 119.83 Å^2
• 可自由旋转的化学键: 3