tert-butyl N-[(1S)-1-{5-[(carbamoylmethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-2-methylbutyl]carbamate

• ChemBase编号: 121960
• 分子式: C14H24N4O4S
• 平均质量: 344.42976
• 单一同位素质量: 344.15182627
• SMILES: c1(oc(nn1)SCC(=O)N)[C@@H](NC(=O)OC(C)(C)C)C(CC)C
• Canonical SMILES: CCC([C@@H](c1nnc(o1)SCC(=O)N)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C14H24N4O4S/c1-6-8(2)10(16-12(20)22-14(3,4)5)11-17-18-13(21-11)23-7-9(15)19/h8,10H,6-7H2,1-5H3,(H2,15,19)(H,16,20)/t8?,10-/m0/s1
• InChIKey: SPQAFBOVQYMRQV-HTLJXXAVSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-1-{5-[(carbamoylmethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-2-methylbutyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-{5-[(carbamoylmethyl)sulfanyl]-1,3,4-oxadiazol-2-yl}-2-methylbutyl]carbamate
• 别名: tert-butyl ((1S,2R)-1-(5-((2-amino-2-oxoethyl)thio)-1,3,4-oxadiazol-2-yl)-2-methylbutyl)carbamate

登记号

• PubChem SID: 162216313
• PubChem CID: 16394750

理论计算性质

• Acid pKa: 12.908028
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2187198
• LogD (pH = 7.4): 1.2187188
• Log P: 1.2187198
• 摩尔折射率: 88.0341 cm^3
• 极化性: 33.849148 Å^3
• 极化表面积: 120.34 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true