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

• ChemBase编号: 830754
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=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)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C14H20N4O4/c1-3-4-9-6-18(7-11(9)16-8(2)19)13(21)10-5-15-14(22)17-12(10)20/h5,9,11H,3-4,6-7H2,1-2H3,(H,16,19)(H2,15,17,20,22)/t9-,11-/m1/s1
• InChIKey: DNNRNJRHHRSPLI-MWLCHTKSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.973771
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.2892573
• LogD (pH = 7.4): -1.300417
• Log P: -1.2891128
• 摩尔折射率: 77.2378 cm^3
• 极化性: 29.782515 Å^3
• 极化表面积: 107.61 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: 4
• 质子供体: 3
• Log P: -1.21
• LOG S: -1.73
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 4