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

• ChemBase编号: 795466
• 分子式: C13H20N4O4S
• 平均质量: 328.3873
• 单一同位素质量: 328.12052614
• SMILES: c1c(N2CC(CNC(=O)CS(=O)(=O)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(CS(=O)(=O)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C13H20N4O4S/c1-16-13(19)5-11(7-15-16)17-4-3-10(8-17)6-14-12(18)9-22(2,20)21/h5,7,10H,3-4,6,8-9H2,1-2H3,(H,14,18)
• InChIKey: WVEZQIQDMZEBQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.611268
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.453472
• LogD (pH = 7.4): -2.4790108
• Log P: -2.4531355
• 摩尔折射率: 83.2205 cm^3
• 极化性: 31.57001 Å^3
• 极化表面积: 99.15 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: 1
• Log P: -2.52
• LOG S: -1.8
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 5