N-[(3S,4R)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 718736
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C15H22N4O4/c1-3-4-10-7-19(8-12(10)17-9(2)20)13(21)5-11-6-16-15(23)18-14(11)22/h6,10,12H,3-5,7-8H2,1-2H3,(H,17,20)(H2,16,18,22,23)/t10-,12-/m1/s1
• InChIKey: IWOVFDIEMQJUNA-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-[2-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[2-(2,4-dioxo-1,3-dihydropyrimidin-5-yl)acetyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.673493
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.3565074
• LogD (pH = 7.4): -1.3587596
• Log P: -1.3564786
• 摩尔折射率: 81.787 cm^3
• 极化性: 31.607021 Å^3
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.24
• LOG S: -2.66
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 5