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

• ChemBase编号: 399038
• 分子式: C13H16FN5O2
• 平均质量: 293.2968432
• 单一同位素质量: 293.128803
• SMILES: n1c(N2CC3(C(=O)NC(=O)C3)CC2)ncc(c1N(C)C)F
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1ncc(c(n1)N(C)C)F
• InChI: InChI=1S/C13H16FN5O2/c1-18(2)10-8(14)6-15-12(17-10)19-4-3-13(7-19)5-9(20)16-11(13)21/h6H,3-5,7H2,1-2H3,(H,16,20,21)
• InChIKey: GVQNFYPGDATEOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.860267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.41732737
• LogD (pH = 7.4): 0.54808515
• Log P: 0.5515707
• 摩尔折射率: 75.1941 cm^3
• 极化性: 27.056608 Å^3
• 极化表面积: 78.43 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: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -1.7
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2