N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

• ChemBase编号: 348275
• 分子式: C13H20N4O4
• 平均质量: 296.3223
• 单一同位素质量: 296.14845514
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N[C@@H]1C[C@H](N(C1)C)CO)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C)NC(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C13H20N4O4/c1-16-6-9(4-10(16)7-18)15-11(19)3-8-5-14-13(21)17(2)12(8)20/h5,9-10,18H,3-4,6-7H2,1-2H3,(H,14,21)(H,15,19)/t9-,10+/m1/s1
• InChIKey: KWQIDQNEDXPBMS-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC传统名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• 别名: N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.560692
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.90329
• LogD (pH = 7.4): -3.1324694
• Log P: -2.3584926
• 摩尔折射率: 74.7566 cm^3
• 极化性: 28.862663 Å^3
• 极化表面积: 101.98 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: 3
• Log P: -0.89
• LOG S: -1.91
• 极化表面积: 107.43 Å^2
• 可自由旋转的化学键: 4