2-(2,5-dioxoimidazolidin-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide

• ChemBase编号: 671752
• 分子式: C15H20N6O4
• 平均质量: 348.3571
• 单一同位素质量: 348.15460315
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCC1CN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H20N6O4/c1-19-13(23)4-11(6-18-19)20-3-2-10(8-20)5-16-12(22)9-21-14(24)7-17-15(21)25/h4,6,10H,2-3,5,7-9H2,1H3,(H,16,22)(H,17,25)
• InChIKey: ZGWPBBBJRLYPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.148063
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8352773
• LogD (pH = 7.4): -2.8352835
• Log P: -2.8352757
• 摩尔折射率: 88.8793 cm^3
• 极化性: 32.818115 Å^3
• 极化表面积: 114.42 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: 5
• 质子供体: 2
• Log P: -2.95
• LOG S: -0.53
• 极化表面积: 116.64 Å^2
• 可自由旋转的化学键: 5