N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase编号: 848865
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)CC(C1)NC(=O)CN(Cc1ccncc1)C)CC(C)(C)C
• Canonical SMILES: CN(Cc1ccncc1)CC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C18H28N4O2/c1-18(2,3)13-22-11-15(9-17(22)24)20-16(23)12-21(4)10-14-5-7-19-8-6-14/h5-8,15H,9-13H2,1-4H3,(H,20,23)
• InChIKey: KAVDJCMDHMBGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

理论计算性质

JChem

• Acid pKa: 15.2949505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8661847
• LogD (pH = 7.4): 0.35930458
• Log P: 0.45763862
• 摩尔折射率: 93.4904 cm^3
• 极化性: 36.58242 Å^3
• 极化表面积: 65.54 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: 0.65
• LOG S: -0.88
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 7