3-({1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

• ChemBase编号: 502218
• 分子式: C17H20N4O4
• 平均质量: 344.3651
• 单一同位素质量: 344.14845514
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)Cc1cccc(c1)C(=O)N)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H20N4O4/c18-16(24)13-3-1-2-11(7-13)6-12-4-5-20(9-12)15(23)10-21-14(22)8-19-17(21)25/h1-3,7,12H,4-6,8-10H2,(H2,18,24)(H,19,25)
• InChIKey: BRNDEGXXXFHJOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• IUPAC传统名: 3-({1-[2-(2,5-dioxoimidazolidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide
• 别名: 3-({1-[(2,5-dioxoimidazolidin-1-yl)acetyl]pyrrolidin-3-yl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 11.989673
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9083691
• LogD (pH = 7.4): -0.9083793
• Log P: -0.90836835
• 摩尔折射率: 89.43 cm^3
• 极化性: 33.840096 Å^3
• 极化表面积: 112.81 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: -0.64
• LOG S: -2.47
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 5