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

• ChemBase编号: 379307
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1c(N2CC(CNC(=O)C(CC)(C)C)CC2)cnn(c1=O)C
• Canonical SMILES: CCC(C(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-5-16(2,3)15(22)17-9-12-6-7-20(11-12)13-8-14(21)19(4)18-10-13/h8,10,12H,5-7,9,11H2,1-4H3,(H,17,22)
• InChIKey: MJNKBAISVJKFEM-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}butanamide
• IUPAC传统名: 2,2-dimethyl-N-{[1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidin-3-yl]methyl}butanamide
• 别名: 2,2-dimethyl-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-3-pyrrolidinyl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.833439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93404335
• LogD (pH = 7.4): 0.9340447
• Log P: 0.9340447
• 摩尔折射率: 87.799 cm^3
• 极化性: 32.795654 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 0.18
• LOG S: -2.9
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5