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

• ChemBase编号: 570576
• 分子式: C14H24N4O4
• 平均质量: 312.36476
• 单一同位素质量: 312.17975527
• SMILES: n1c(onc1COC)CN1C[C@H](NC(=O)CO)[C@H](C1)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CO)Cc1onc(n1)COC
• InChI: InChI=1S/C14H24N4O4/c1-3-4-10-5-18(6-11(10)15-13(20)8-19)7-14-16-12(9-21-2)17-22-14/h10-11,19H,3-9H2,1-2H3,(H,15,20)/t10-,11-/m0/s1
• InChIKey: LZYNIINREBPLIZ-QWRGUYRKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237868
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.315462
• LogD (pH = 7.4): -0.3198537
• Log P: -0.2674168
• 摩尔折射率: 80.9024 cm^3
• 极化性: 30.954752 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.87
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 8