3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one

• ChemBase编号: 715476
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: C1(=O)C(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)CCN1c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)N1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C21H24N4O3/c1-14-22-18(13-19(26)23-14)15-7-10-24(11-8-15)20(27)17-9-12-25(21(17)28)16-5-3-2-4-6-16/h2-6,13,15,17H,7-12H2,1H3,(H,22,23,26)
• InChIKey: JJQLKAGBRMOXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
• IUPAC传统名: 3-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidine-1-carbonyl]-1-phenylpyrrolidin-2-one
• 别名: 3-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]carbonyl}-1-phenylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.965407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.071663
• LogD (pH = 7.4): 2.0716631
• Log P: 2.0716748
• 摩尔折射率: 104.8103 cm^3
• 极化性: 39.886166 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.51
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3