3-(2,5-dioxoimidazolidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 492455
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1cc(N2CCCC2)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)N1CCCC1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H22N4O3/c22-15(7-6-14-16(23)20-17(24)19-14)18-11-12-4-3-5-13(10-12)21-8-1-2-9-21/h3-5,10,14H,1-2,6-9,11H2,(H,18,22)(H2,19,20,23,24)
• InChIKey: JXVPDNBNEPEZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[3-(1-pyrrolidinyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.637706
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.32699215
• LogD (pH = 7.4): 0.41665402
• Log P: 0.42044097
• 摩尔折射率: 89.6315 cm^3
• 极化性: 33.930717 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.42
• LOG S: -2.56
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6