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

• ChemBase编号: 591102
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(nc(ncc1CCC)C)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: CCCc1cnc(nc1N1CCC2(CC1)CNC(C2)C(=O)O)C
• InChI: InChI=1S/C17H26N4O2/c1-3-4-13-10-18-12(2)20-15(13)21-7-5-17(6-8-21)9-14(16(22)23)19-11-17/h10,14,19H,3-9,11H2,1-2H3,(H,22,23)
• InChIKey: BDSLAJGZBXIPQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.26696
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8608147
• LogD (pH = 7.4): -0.2336884
• Log P: -0.21627748
• 摩尔折射率: 89.8028 cm^3
• 极化性: 34.05468 Å^3
• 极化表面积: 78.35 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: 1.38
• LOG S: -4.77
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4