3-cyclopropyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 309961
• 分子式: C9H13N3O
• 平均质量: 179.21902
• 单一同位素质量: 179.10586205
• SMILES: n1c(onc1C1CC1)[C@H]1NCCC1
• Canonical SMILES: C1CN[C@@H](C1)c1onc(n1)C1CC1
• InChI: InChI=1S/C9H13N3O/c1-2-7(10-5-1)9-11-8(12-13-9)6-3-4-6/h6-7,10H,1-5H2/t7-/m0/s1
• InChIKey: XXKINXALESACRW-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-cyclopropyl-5-[(2S)-pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-cyclopropyl-5-[(2S)-2-pyrrolidinyl]-1,2,4-oxadiazole

登记号

• MDL号: MFCD20686484

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.233558
• LogD (pH = 7.4): 0.51969284
• Log P: 1.2610297
• 摩尔折射率: 48.559 cm^3
• 极化性: 18.340929 Å^3
• 极化表面积: 50.95 Å^2