1-tert-butyl-5-oxo-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide

• ChemBase编号: 557497
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(nc(on1)CNC(=O)C1CN(C(=O)C1)C(C)(C)C)c1ncccn1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H20N6O3/c1-16(2,3)22-9-10(7-12(22)23)15(24)19-8-11-20-14(21-25-11)13-17-5-4-6-18-13/h4-6,10H,7-9H2,1-3H3,(H,19,24)
• InChIKey: UHYGHOYGCIZAPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-5-oxo-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-5-oxo-N-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-5-oxo-N-{[3-(2-pyrimidinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.55318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.28184626
• LogD (pH = 7.4): 0.28184357
• Log P: 0.28184634
• 摩尔折射率: 110.671 cm^3
• 极化性: 33.497776 Å^3
• 极化表面积: 114.11 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: 7
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.51
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 5