4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase编号: 818999
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C1(C(=O)N2CCC(c3cc(ncn3)O)CC2)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)N1CCC(CC1)c1ncnc(c1)O)C
• InChI: InChI=1S/C18H26N4O3/c1-12(2)9-22-10-14(7-17(22)24)18(25)21-5-3-13(4-6-21)15-8-16(23)20-11-19-15/h8,11-14H,3-7,9-10H2,1-2H3,(H,19,20,23)
• InChIKey: ULFGWAFBJCLNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[4-(6-hydroxypyrimidin-4-yl)piperidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
• 别名: 4-{[4-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]carbonyl}-1-isobutylpyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.725292
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67588246
• LogD (pH = 7.4): 0.67586535
• Log P: 0.6758856
• 摩尔折射率: 93.9467 cm^3
• 极化性: 35.926186 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.67
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4