8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 789657
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(nc(ncc1CC)C)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: CCc1cnc(nc1N1CCC2(CC1)CNC(C2)C(=O)O)C
• InChI: InChI=1S/C16H24N4O2/c1-3-12-9-17-11(2)19-14(12)20-6-4-16(5-7-20)8-13(15(21)22)18-10-16/h9,13,18H,3-8,10H2,1-2H3,(H,21,22)
• InChIKey: PPDDOCPJRJQYHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5-ethyl-2-methyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2682874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2885677
• LogD (pH = 7.4): -0.6543154
• Log P: -0.63652706
• 摩尔折射率: 85.2018 cm^3
• 极化性: 32.218365 Å^3
• 极化表面积: 78.35 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: 0.85
• LOG S: -4.22
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3