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

• ChemBase编号: 574732
• 分子式: C16H25N5O3
• 平均质量: 335.4014
• 单一同位素质量: 335.19573969
• SMILES: c1c(N2CC(CNC(=O)C(NC(=O)C)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: CC(=O)NC(C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)(C)C
• InChI: InChI=1S/C16H25N5O3/c1-11(22)19-16(2,3)15(24)17-8-12-5-6-21(10-12)13-7-14(23)20(4)18-9-13/h7,9,12H,5-6,8,10H2,1-4H3,(H,17,24)(H,19,22)
• InChIKey: WRNSETZSMPFFHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.783274
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4138144
• LogD (pH = 7.4): -1.4138151
• Log P: -1.4138135
• 摩尔折射率: 91.5063 cm^3
• 极化性: 34.05702 Å^3
• 极化表面积: 94.11 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: -1.38
• LOG S: -1.78
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5