2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 860783
• 分子式: C16H22N4O5
• 平均质量: 350.36968
• 单一同位素质量: 350.15901982
• SMILES: C1(=O)NC(=O)C(N1CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)(C)C
• Canonical SMILES: O=C(CN1C(=O)NC(=O)C1(C)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H22N4O5/c1-9-4-11(25-19-9)5-10-7-24-8-12(10)17-13(21)6-20-15(23)18-14(22)16(20,2)3/h4,10,12H,5-8H2,1-3H3,(H,17,21)(H,18,22,23)/t10-,12+/m1/s1
• InChIKey: PNSKSBJTEJZIAT-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 10.144325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1113808
• LogD (pH = 7.4): -1.1121385
• Log P: -1.1113657
• 摩尔折射率: 86.741 cm^3
• 极化性: 33.21897 Å^3
• 极化表面积: 113.77 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: 6
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.17
• 极化表面积: 113.77 Å^2
• 可自由旋转的化学键: 5