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

• ChemBase编号: 860858
• 分子式: C14H21N5O2
• 平均质量: 291.34884
• 单一同位素质量: 291.16952494
• SMILES: n1c(N2CCC3(CN(C(C(=O)O)C3)C)CC2)nccc1N
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)c1nccc(n1)N
• InChI: InChI=1S/C14H21N5O2/c1-18-9-14(8-10(18)12(20)21)3-6-19(7-4-14)13-16-5-2-11(15)17-13/h2,5,10H,3-4,6-9H2,1H3,(H,20,21)(H2,15,16,17)
• InChIKey: JUCKPOLSGBXKJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0722178
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2497764
• LogD (pH = 7.4): -2.1865973
• Log P: -2.0704958
• 摩尔折射率: 80.8763 cm^3
• 极化性: 29.853628 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: 1.01
• LOG S: -4.26
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 2