tert-butyl (4aS,7aR)-6-oxo-octahydro-1H-cyclopenta[c]pyridine-2-carboxylate

• ChemBase编号: 309509
• 分子式: C13H21NO3
• 平均质量: 239.31074
• 单一同位素质量: 239.15214354
• SMILES: C(=O)(N1C[C@H]2[C@H](CC(=O)C2)CC1)OC(C)(C)C
• Canonical SMILES: O=C1C[C@H]2[C@@H](C1)CN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-5-4-9-6-11(15)7-10(9)8-14/h9-10H,4-8H2,1-3H3/t9-,10-/m0/s1
• InChIKey: WUSRHFOXQKJMKP-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (4aS,7aR)-6-oxo-octahydro-1H-cyclopenta[c]pyridine-2-carboxylate
• IUPAC传统名: tert-butyl (4aS,7aR)-6-oxo-hexahydro-1H-cyclopenta[c]pyridine-2-carboxylate
• 别名: tert-butyl rac-(4aS,7aR)-6-oxooctahydro-2H-cyclopenta[c]pyridine-2-carboxylate

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3942977
• LogD (pH = 7.4): 1.3942977
• Log P: 1.3942977
• 摩尔折射率: 64.2909 cm^3
• 极化性: 25.213781 Å^3
• 极化表面积: 46.61 Å^2