tert-butyl 3-methanesulfonyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxylate

• ChemBase编号: 278319
• 分子式: C14H20N2O5S
• 平均质量: 328.384
• 单一同位素质量: 328.10929275
• SMILES: c1(S(=O)(=O)C)c(=O)[nH]c2c(c1)CN(C(=O)OC(C)(C)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)[nH]2)S(=O)(=O)C)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O5S/c1-14(2,3)21-13(18)16-6-5-10-9(8-16)7-11(12(17)15-10)22(4,19)20/h7H,5-6,8H2,1-4H3,(H,15,17)
• InChIKey: WSSCWGQHRJSJBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-methanesulfonyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxylate
• IUPAC传统名: tert-butyl 3-methanesulfonyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
• 别名: tert-butyl 3-methanesulfonyl-2-oxo-1,2,5,6,7,8-hexahydro-1,6-naphthyridine-6-carboxylate

登记号

• MDL号: MFCD19982535
• PubChem SID: 164334229
• PubChem CID: 53621895

理论计算性质

• Acid pKa: 10.3163185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7809131
• LogD (pH = 7.4): -0.7813735
• Log P: -0.7809073
• 摩尔折射率: 83.4862 cm^3
• 极化性: 31.973389 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 229 - 231°C
• 疏水性(logP): 0.088

产品相关信息

• 纯度: 95%