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

• ChemBase编号: 682904
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: N1(C(=O)CC(C(=O)N(Cc2nnc(o2)C)C)C1)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)C1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C14H22N4O3/c1-9-15-16-11(21-9)8-17(5)13(20)10-6-12(19)18(7-10)14(2,3)4/h10H,6-8H2,1-5H3
• InChIKey: DHRPOHHVIWMNHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3807682
• LogD (pH = 7.4): -1.3807681
• Log P: -1.3807681
• 摩尔折射率: 77.9676 cm^3
• 极化性: 29.2351 Å^3
• 极化表面积: 79.54 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: 0
• Log P: -0.6
• LOG S: -2.15
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4