N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 684305
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: N1(C(=O)CC(C1)NC(=O)CCc1nccnc1)CC(C)(C)C
• Canonical SMILES: O=C(NC1CC(=O)N(C1)CC(C)(C)C)CCc1cnccn1
• InChI: InChI=1S/C16H24N4O2/c1-16(2,3)11-20-10-13(8-15(20)22)19-14(21)5-4-12-9-17-6-7-18-12/h6-7,9,13H,4-5,8,10-11H2,1-3H3,(H,19,21)
• InChIKey: OKIZVTPCMVNTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(pyrazin-2-yl)propanamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-3-(2-pyrazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.2052145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.22318555
• LogD (pH = 7.4): -0.22318102
• Log P: -0.22318095
• 摩尔折射率: 82.191 cm^3
• 极化性: 32.337605 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.7
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6