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

• ChemBase编号: 503437
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1c(N2CC(CNC(=O)CO)CC2)cnn(c1=O)C
• Canonical SMILES: OCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C12H18N4O3/c1-15-12(19)4-10(6-14-15)16-3-2-9(7-16)5-13-11(18)8-17/h4,6,9,17H,2-3,5,7-8H2,1H3,(H,13,18)
• InChIKey: CYYFSFNFDNDWIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.628981
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1273096
• LogD (pH = 7.4): -2.1273086
• Log P: -2.1273084
• 摩尔折射率: 71.1978 cm^3
• 极化性: 26.125242 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.91
• LOG S: -0.82
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4