2-tert-butyl-5-[(2S)-pyrrolidine-2-carbonyl]-1,3,4-oxadiazole

• ChemBase编号: 3476
• 分子式: C11H17N3O2
• 平均质量: 223.27158
• 单一同位素质量: 223.1320768
• SMILES: N1[C@H](C(=O)c2nnc(o2)C(C)(C)C)CCC1
• Canonical SMILES: O=C(c1nnc(o1)C(C)(C)C)[C@@H]1CCCN1
• InChI: InChI=1S/C11H17N3O2/c1-11(2,3)10-14-13-9(16-10)8(15)7-5-4-6-12-7/h7,12H,4-6H2,1-3H3/t7-/m0/s1
• InChIKey: YUKGJYBQODPVBL-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: 2-tert-butyl-5-[(2S)-pyrrolidine-2-carbonyl]-1,3,4-oxadiazole
• IUPAC传统名: 2-tert-butyl-5-[(2S)-pyrrolidine-2-carbonyl]-1,3,4-oxadiazole
• 别名: 2-Prolyl-5-Tert-Butyl-[1,3,4]Oxadiazole

登记号

• PubChem SID: 160966915; 46506788
• PubChem CID: 449137

理论计算性质

JChem

• Acid pKa: 15.336005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7565885
• LogD (pH = 7.4): -0.0459208
• Log P: 0.9386834
• 摩尔折射率: 60.4273 cm^3
• 极化性: 22.833069 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.12
• LOG S: -2.63
• 溶解度: 5.24e-01 g/l

详细说明

DrugBank - DB03833

Drug information: experimental