8-(2-amino-6-methylpyrimidin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 836211
• 分子式: C15H23N5O2
• 平均质量: 305.37542
• 单一同位素质量: 305.185175
• SMILES: n1c(N2CCC3(CN(C(C(=O)O)C3)C)CC2)cc(nc1N)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1cc(C)nc(n1)N
• InChI: InChI=1S/C15H23N5O2/c1-10-7-12(18-14(16)17-10)20-5-3-15(4-6-20)8-11(13(21)22)19(2)9-15/h7,11H,3-6,8-9H2,1-2H3,(H,21,22)(H2,16,17,18)
• InChIKey: OZNVSGPXJNALBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-6-methylpyrimidin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2-amino-6-methylpyrimidin-4-yl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(2-amino-6-methyl-4-pyrimidinyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2186391
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.7558696
• LogD (pH = 7.4): -2.6137648
• Log P: -1.970928
• 摩尔折射率: 85.4678 cm^3
• 极化性: 31.610973 Å^3
• 极化表面积: 95.58 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -3.96
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2