8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 821286
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: c1(c(c(ncn1)C)C)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1ncnc(c1C)C
• InChI: InChI=1S/C15H22N4O2/c1-10-11(2)17-9-18-13(10)19-5-3-15(4-6-19)7-12(14(20)21)16-8-15/h9,12,16H,3-8H2,1-2H3,(H,20,21)
• InChIKey: VZTQYNNXDXEVKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5,6-dimethylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5,6-dimethyl-4-pyrimidinyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2634465
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.8511252
• LogD (pH = 7.4): -1.3867143
• Log P: -1.3776754
• 摩尔折射率: 80.5679 cm^3
• 极化性: 30.38254 Å^3
• 极化表面积: 78.35 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: 0.49
• LOG S: -3.81
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2