methyl 1-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 275137
• 分子式: C12H18N4O4
• 平均质量: 282.29572
• 单一同位素质量: 282.13280508
• SMILES: c1(nnn(c1)C1CN(C(=O)OC(C)(C)C)C1)C(=O)OC
• Canonical SMILES: COC(=O)c1nnn(c1)C1CN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N4O4/c1-12(2,3)20-11(18)15-5-8(6-15)16-7-9(13-14-16)10(17)19-4/h7-8H,5-6H2,1-4H3
• InChIKey: NSDYBCCGNZVZSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 1-[1-(tert-butoxycarbonyl)azetidin-3-yl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 1-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxylate

登记号

• MDL号: MFCD18839096
• PubChem SID: 164331047
• PubChem CID: 54593536

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.016589
• LogD (pH = 7.4): 1.016589
• Log P: 1.016589
• 摩尔折射率: 80.3924 cm^3
• 极化性: 26.752062 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.425

产品相关信息

• 纯度: 95%