7-(5,6-dimethylpyrimidin-4-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 505398
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: C12(C(=O)NC(=O)C1)CN(c1c(c(ncn1)C)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1ncnc(c1C)C
• InChI: InChI=1S/C13H16N4O2/c1-8-9(2)14-7-15-11(8)17-4-3-13(6-17)5-10(18)16-12(13)19/h7H,3-6H2,1-2H3,(H,16,18,19)
• InChIKey: KBBWONUVIGEUGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5,6-dimethylpyrimidin-4-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(5,6-dimethylpyrimidin-4-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-(5,6-dimethylpyrimidin-4-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Log P: 0.26683044
• 摩尔折射率: 70.2358 cm^3
• 极化性: 25.975147 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 10.110291
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20251623
• LogD (pH = 7.4): 0.2552445

Provided by Chembridge

• Log P: -0.12
• LOG S: -2.65
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4
• 质子供体: 1