N-[(3S,4R)-1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 514345
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=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)CSc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C16H24N4O3S/c1-4-5-12-7-20(8-13(12)18-11(3)21)15(23)9-24-16-17-10(2)6-14(22)19-16/h6,12-13H,4-5,7-9H2,1-3H3,(H,18,21)(H,17,19,22)/t12-,13-/m1/s1
• InChIKey: QJFOQCKLPRAAIX-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-((3S*,4R*)-1-{[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]acetyl}-4-propylpyrrolidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.703115
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2122521
• LogD (pH = 7.4): 0.19386117
• Log P: 0.21249388
• 摩尔折射率: 94.5145 cm^3
• 极化性: 35.997818 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.53
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 6