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

• ChemBase编号: 670823
• 分子式: C16H22N6O4
• 平均质量: 362.38368
• 单一同位素质量: 362.17025321
• SMILES: N1C(=O)NC(C1=O)CC(=O)NCC1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C16H22N6O4/c1-21-14(24)6-11(9-18-21)22-4-2-10(3-5-22)8-17-13(23)7-12-15(25)20-16(26)19-12/h6,9-10,12H,2-5,7-8H2,1H3,(H,17,23)(H2,19,20,25,26)
• InChIKey: FXRSQEWDVYTBDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.631336
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.207004
• LogD (pH = 7.4): -2.2094839
• Log P: -2.206971
• 摩尔折射率: 93.1271 cm^3
• 极化性: 34.639214 Å^3
• 极化表面积: 123.21 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: 3
• Log P: -2.68
• LOG S: -0.86
• 极化表面积: 125.43 Å^2
• 可自由旋转的化学键: 5