2-{5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 309963
• 分子式: C11H12N4O
• 平均质量: 216.23918
• 单一同位素质量: 216.10111102
• SMILES: n1c(noc1[C@H]1NCCC1)c1ncccc1
• Canonical SMILES: C1CN[C@@H](C1)c1onc(n1)c1ccccn1
• InChI: InChI=1S/C11H12N4O/c1-2-6-12-8(4-1)10-14-11(16-15-10)9-5-3-7-13-9/h1-2,4,6,9,13H,3,5,7H2/t9-/m0/s1
• InChIKey: KZBYZQKJWLTIKT-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 2-{5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 2-{5-[(2S)-2-pyrrolidinyl]-1,2,4-oxadiazol-3-yl}pyridine

登记号

• MDL号: MFCD21364412

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2239722
• LogD (pH = 7.4): 0.51156384
• Log P: 1.5425181
• 摩尔折射率: 69.4176 cm^3
• 极化性: 22.993576 Å^3
• 极化表面积: 63.84 Å^2