5-{[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase编号: 390584
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: c1(nc(on1)CN1C[C@@H](NC(=O)C)[C@@H](C1)CCC)C(=O)N
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C13H21N5O3/c1-3-4-9-5-18(6-10(9)15-8(2)19)7-11-16-13(12(14)20)17-21-11/h9-10H,3-7H2,1-2H3,(H2,14,20)(H,15,19)/t9-,10-/m1/s1
• InChIKey: TZYDUWAFOLPLMA-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC传统名: 5-{[(3S,4R)-3-acetamido-4-propylpyrrolidin-1-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• 别名: 5-{[(3S*,4R*)-3-(acetylamino)-4-propyl-1-pyrrolidinyl]methyl}-1,2,4-oxadiazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.182581
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0769151
• LogD (pH = 7.4): -0.29989704
• Log P: -0.27134016
• 摩尔折射率: 76.8617 cm^3
• 极化性: 28.82119 Å^3
• 极化表面积: 114.35 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: 6
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.39
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 6