2-(2,5-dioxoimidazolidin-1-yl)-N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]acetamide

• ChemBase编号: 417961
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: N1(C(=O)NCC1=O)CC(=O)N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2
• Canonical SMILES: O=C(N[C@H]1[C@H](NC(=O)C)Cc2c1cccc2)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H18N4O4/c1-9(21)18-12-6-10-4-2-3-5-11(10)15(12)19-13(22)8-20-14(23)7-17-16(20)24/h2-5,12,15H,6-8H2,1H3,(H,17,24)(H,18,21)(H,19,22)/t12-,15-/m1/s1
• InChIKey: SJSQTZLJVVXWKE-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[(1R,2R)-2-acetamido-2,3-dihydro-1H-inden-1-yl]acetamide
• 别名: N-[(1R,2R)-2-(acetylamino)-2,3-dihydro-1H-inden-1-yl]-2-(2,5-dioxo-1-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.890317
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.4260693
• LogD (pH = 7.4): -1.4260828
• Log P: -1.4260691
• 摩尔折射率: 83.4025 cm^3
• 极化性: 32.216034 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: 0.09
• LOG S: -3.0
• 极化表面积: 107.61 Å^2
• 可自由旋转的化学键: 4