5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 766278
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CN1CCC(N2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H20N4O3/c19-12-2-1-5-18(12)11-3-6-17(7-4-11)9-10-8-15-14(21)16-13(10)20/h8,11H,1-7,9H2,(H2,15,16,20,21)
• InChIKey: GNLARQCOWMYBBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]methyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.685901
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.072449
• LogD (pH = 7.4): -2.3057935
• Log P: -1.6839597
• 摩尔折射率: 76.4455 cm^3
• 极化性: 29.308935 Å^3
• 极化表面积: 81.75 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: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.51
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 3