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

• ChemBase编号: 612857
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1cc(ncc1)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1ccnc(c1)C)C(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-10-8-11(2-5-16-10)18-6-3-15(4-7-18)12(14(20)21)9-13(19)17-15/h2,5,8,12H,3-4,6-7,9H2,1H3,(H,17,19)(H,20,21)
• InChIKey: PDYUUFUSSMDGMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9705708
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1175508
• LogD (pH = 7.4): -2.1349678
• Log P: -2.1293683
• 摩尔折射率: 76.6176 cm^3
• 极化性: 29.219538 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.38
• LOG S: -2.3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 2