4-(2,4-dioxoimidazolidin-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide

• ChemBase编号: 530391
• 分子式: C15H17FN4O3
• 平均质量: 320.3188832
• 单一同位素质量: 320.12846864
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC[C@H]2NC[C@H](C2)F)cc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C15H17FN4O3/c16-10-5-11(17-6-10)7-18-14(22)9-1-3-12(4-2-9)20-8-13(21)19-15(20)23/h1-4,10-11,17H,5-8H2,(H,18,22)(H,19,21,23)/t10-,11-/m0/s1
• InChIKey: RAYLJDPOAUQCJR-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 9.281696
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6521618
• LogD (pH = 7.4): -2.1401925
• Log P: -1.1567079
• 摩尔折射率: 79.2569 cm^3
• 极化性: 30.198141 Å^3
• 极化表面积: 90.54 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: -0.87
• LOG S: -2.1
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 4