tert-butyl (2S)-2-[5-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate

• ChemBase编号: 121972
• 分子式: C21H28N4O4S
• 平均质量: 432.53642
• 单一同位素质量: 432.1831264
• SMILES: c1(oc(nn1)SCC(=O)Nc1c(ccc(c1)C)C)[C@H]1N(C(=O)OC(C)(C)C)CCC1
• Canonical SMILES: O=C(Nc1cc(C)ccc1C)CSc1nnc(o1)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H28N4O4S/c1-13-8-9-14(2)15(11-13)22-17(26)12-30-19-24-23-18(28-19)16-7-6-10-25(16)20(27)29-21(3,4)5/h8-9,11,16H,6-7,10,12H2,1-5H3,(H,22,26)/t16-/m0/s1
• InChIKey: QCKSXHOIXVKAHA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (2S)-2-[5-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
• IUPAC传统名: tert-butyl (2S)-2-[5-({[(2,5-dimethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
• 别名: (S)-tert-butyl 2-(5-((2-((2,5-dimethylphenyl)amino)-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate

登记号

• PubChem SID: 162216325
• PubChem CID: 665782

理论计算性质

• Acid pKa: 13.767807
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.427409
• LogD (pH = 7.4): 3.4274087
• Log P: 3.427409
• 摩尔折射率: 118.6641 cm^3
• 极化性: 44.326042 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true