methyl 2-(3-{[(tert-butoxy)carbonyl]amino}pyrrolidin-1-yl)-5-nitropyridine-3-carboxylate

• ChemBase编号: 51770
• 分子式: C16H22N4O6
• 平均质量: 366.36908
• 单一同位素质量: 366.15393444
• SMILES: c1(c(N2CC(NC(=O)OC(C)(C)C)CC2)ncc([N+](=O)[O-])c1)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cnc1N1CCC(C1)NC(=O)OC(C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C16H22N4O6/c1-16(2,3)26-15(22)18-10-5-6-19(9-10)13-12(14(21)25-4)7-11(8-17-13)20(23)24/h7-8,10H,5-6,9H2,1-4H3,(H,18,22)
• InChIKey: CWHSHYKUHDXSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{[(tert-butoxy)carbonyl]amino}pyrrolidin-1-yl)-5-nitropyridine-3-carboxylate
• IUPAC传统名: methyl 2-{3-[(tert-butoxycarbonyl)amino]pyrrolidin-1-yl}-5-nitropyridine-3-carboxylate
• 别名: Methyl 2-{3-[(tert-butoxycarbonyl)amino]-1-pyrrolidinyl}-5-nitronicotinate; Methyl 2-{3-[(tert-butoxycarbonyl)amino]pyrrolidin-1-yl}-5-nitropyridine-3-carboxylate; Methyl 2-{3-[(tert-butoxycarbonyl)amino]pyrrolidin-1-yl}-5-nitronicotinate 95+%

登记号

• MDL号: MFCD16622812
• PubChem SID: 162056533
• PubChem CID: 49757459

理论计算性质

• Acid pKa: 13.484335
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.044847
• LogD (pH = 7.4): 2.044851
• Log P: 2.0448513
• 摩尔折射率: 93.3826 cm^3
• 极化性: 34.784668 Å^3
• 极化表面积: 126.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 183 - 185 °C; 183-185°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%