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

• ChemBase编号: 694367
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c1c(N2CC(CNC(=O)C(C)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: O=C(C(C)(C)C)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H24N4O2/c1-15(2,3)14(21)16-8-11-5-6-19(10-11)12-7-13(20)18(4)17-9-12/h7,9,11H,5-6,8,10H2,1-4H3,(H,16,21)
• InChIKey: XIIRNIQXGGIXRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.794881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4894749
• LogD (pH = 7.4): 0.48947603
• Log P: 0.48947605
• 摩尔折射率: 83.198 cm^3
• 极化性: 30.959517 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.34
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4