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

• ChemBase编号: 529962
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nc(ncc1CCC)C)CC2
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(CC1)NC(=O)CC2C(=O)O)C
• InChI: InChI=1S/C17H24N4O3/c1-3-4-12-10-18-11(2)19-15(12)21-7-5-17(6-8-21)13(16(23)24)9-14(22)20-17/h10,13H,3-9H2,1-2H3,(H,20,22)(H,23,24)
• InChIKey: VKFZKQPPINIXON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7159595
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7768919
• LogD (pH = 7.4): -1.8665564
• Log P: -0.7092543
• 摩尔折射率: 90.0284 cm^3
• 极化性: 33.78451 Å^3
• 极化表面积: 95.42 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: 0.21
• LOG S: -3.11
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4