7-[4-(trifluoromethyl)pyrimidin-2-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 439005
• 分子式: C12H11F3N4O2
• 平均质量: 300.2365496
• 单一同位素质量: 300.08341027
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nc(C(F)(F)F)ccn1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C12H11F3N4O2/c13-12(14,15)7-1-3-16-10(17-7)19-4-2-11(6-19)5-8(20)18-9(11)21/h1,3H,2,4-6H2,(H,18,20,21)
• InChIKey: SLPNRTNDTSHNEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.36026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9695142
• LogD (pH = 7.4): 0.965381
• Log P: 0.9700662
• 摩尔折射率: 65.8373 cm^3
• 极化性: 23.852007 Å^3
• 极化表面积: 75.19 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: 1.23
• LOG S: -2.25
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 2