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

• ChemBase编号: 330219
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: N1(C(=O)CC(C(=O)N(CCc2nc(on2)C2CC2)C)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N(CCc1noc(n1)C1CC1)C
• InChI: InChI=1S/C17H26N4O3/c1-17(2,3)21-10-12(9-14(21)22)16(23)20(4)8-7-13-18-15(24-19-13)11-5-6-11/h11-12H,5-10H2,1-4H3
• InChIKey: JNTMUPIISNJDPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.00885 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8072162
• LogD (pH = 7.4): 0.80721635
• Log P: 0.80721635
• 摩尔折射率: 89.9404 cm^3

Provided by Chembridge

• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -0.46
• LOG S: -2.56