(2S)-N-ethyl-5-oxo-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 587547
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: n1c(noc1CCC)CN(C(=O)[C@H]1NC(=O)CC1)CC
• Canonical SMILES: CCCc1onc(n1)CN(C(=O)[C@@H]1CCC(=O)N1)CC
• InChI: InChI=1S/C13H20N4O3/c1-3-5-12-15-10(16-20-12)8-17(4-2)13(19)9-6-7-11(18)14-9/h9H,3-8H2,1-2H3,(H,14,18)/t9-/m0/s1
• InChIKey: SWENHUGZBBTSAU-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-ethyl-5-oxo-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-ethyl-5-oxo-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (2S)-N-ethyl-5-oxo-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.726327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.45968652
• LogD (pH = 7.4): 0.4595017
• Log P: 0.45968887
• 摩尔折射率: 72.86 cm^3
• 极化性: 27.409132 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -2.26
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6