2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide

• ChemBase编号: 763816
• 分子式: C16H17FN4O4
• 平均质量: 348.3289832
• 单一同位素质量: 348.12338326
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1CC(=O)N(C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NC1CN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O4/c17-11-3-1-2-10(4-11)7-20-8-12(5-14(20)23)19-13(22)9-21-15(24)6-18-16(21)25/h1-4,12H,5-9H2,(H,18,25)(H,19,22)
• InChIKey: JTNYRAXMCROYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.892826
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2210051
• LogD (pH = 7.4): -1.2210187
• Log P: -1.2210048
• 摩尔折射率: 83.6761 cm^3
• 极化性: 31.993055 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -1.44
• LOG S: -1.82
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 5