N-[(3S,4R)-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 383284
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(noc1CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC)C(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C15H26N4O2/c1-5-6-12-7-19(8-13(12)16-11(4)20)9-14-17-15(10(2)3)18-21-14/h10,12-13H,5-9H2,1-4H3,(H,16,20)/t12-,13-/m1/s1
• InChIKey: GRFBGYMOWJDUOQ-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-4-propylpyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.264566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6910241
• LogD (pH = 7.4): 1.8649709
• Log P: 1.9502335
• 摩尔折射率: 81.9482 cm^3
• 极化性: 31.323109 Å^3
• 极化表面积: 71.26 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: 1.45
• LOG S: -2.59
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6