N-[(3S)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 387234
• 分子式: C12H18N4O3
• 平均质量: 266.29632
• 单一同位素质量: 266.13789046
• SMILES: c1(nnc(o1)CCC)C(=O)N1C[C@@H](NC(=O)C)CC1
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C12H18N4O3/c1-3-4-10-14-15-11(19-10)12(18)16-6-5-9(7-16)13-8(2)17/h9H,3-7H2,1-2H3,(H,13,17)/t9-/m0/s1
• InChIKey: SWWMZCKZHACTST-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S)-1-(5-propyl-1,3,4-oxadiazole-2-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-{(3S)-1-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.636424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1315433
• LogD (pH = 7.4): -1.1315433
• Log P: -1.1315433
• 摩尔折射率: 68.9614 cm^3
• 极化性: 25.398706 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.17
• LOG S: -1.45
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4