1-ethyl-8-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 408352
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCC2(N(C(=O)NC2=O)CC)CC1)C
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C18H24N6O2/c1-5-23-17(26)20-16(25)18(23)6-8-22(9-7-18)14-10-11(2)19-15-12(3)13(4)21-24(14)15/h10H,5-9H2,1-4H3,(H,20,25,26)
• InChIKey: GUQFXFVSMNOMSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.453819
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82118946
• LogD (pH = 7.4): 0.8211334
• Log P: 0.8215166
• 摩尔折射率: 107.8739 cm^3
• 极化性: 36.394386 Å^3
• 极化表面积: 82.84 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: 1.48
• LOG S: -3.06
• 极化表面积: 82.84 Å^2
• 可自由旋转的化学键: 2