tert-butyl (2S)-2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate

• ChemBase编号: 121637
• 分子式: C11H17N3O3S
• 平均质量: 271.33598
• 单一同位素质量: 271.09906242
• SMILES: c1(oc(nn1)S)[C@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1c1nnc(o1)S)OC(C)(C)C
• InChI: InChI=1S/C11H17N3O3S/c1-11(2,3)17-10(15)14-6-4-5-7(14)8-12-13-9(18)16-8/h7H,4-6H2,1-3H3,(H,13,18)/t7-/m0/s1
• InChIKey: VGGMWALYBMDYCA-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-2-(5-sulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
• 别名: (S)-tert-butyl 2-(5-mercapto-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate

登记号

• PubChem SID: 162215990
• PubChem CID: 6546584

理论计算性质

• Acid pKa: 7.020655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2521932
• LogD (pH = 7.4): 0.77107
• Log P: 1.2646048
• 摩尔折射率: 69.3231 cm^3
• 极化性: 26.363155 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true