1-tert-butyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 780730
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nnc(o1)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCc1nnc(o1)C
• InChI: InChI=1S/C13H20N4O3/c1-8-15-16-10(20-8)6-14-12(19)9-5-11(18)17(7-9)13(2,3)4/h9H,5-7H2,1-4H3,(H,14,19)
• InChIKey: BYEMZAWHSCVDSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.525356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6044443
• LogD (pH = 7.4): -1.604447
• Log P: -1.6044441
• 摩尔折射率: 73.0709 cm^3
• 极化性: 27.409431 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.9
• LOG S: -1.79
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4