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

• ChemBase编号: 545751
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: c1(nc(on1)C)N1C[C@@H]([C@H](C1)CCC)NC(=O)COC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)COC)c1noc(n1)C
• InChI: InChI=1S/C13H22N4O3/c1-4-5-10-6-17(13-14-9(2)20-16-13)7-11(10)15-12(18)8-19-3/h10-11H,4-8H2,1-3H3,(H,15,18)/t10-,11-/m0/s1
• InChIKey: VOHMTVWPKPGCSR-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.590153
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7255687
• LogD (pH = 7.4): 0.7255699
• Log P: 0.7255702
• 摩尔折射率: 75.5214 cm^3
• 极化性: 28.014324 Å^3
• 极化表面积: 80.49 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: -0.45
• LOG S: -2.19
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 6