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

• ChemBase编号: 585018
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1c(N2CC(CNC(=O)COCCC)CC2)cnn(c1=O)C
• Canonical SMILES: CCCOCC(=O)NCC1CCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C15H24N4O3/c1-3-6-22-11-14(20)16-8-12-4-5-19(10-12)13-7-15(21)18(2)17-9-13/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,16,20)
• InChIKey: DGPDOKKPUWOCTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.306409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60485274
• LogD (pH = 7.4): -0.6048516
• Log P: -0.60485154
• 摩尔折射率: 85.2216 cm^3
• 极化性: 31.68163 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.18
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7