tert-butyl (1S,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate

• ChemBase编号: 309910
• 分子式: C13H24N2O2
• 平均质量: 240.34186
• 单一同位素质量: 240.18377802
• SMILES: C(=O)(N1C[C@H]2CNC[C@@H]1CCC2)OC(C)(C)C
• Canonical SMILES: O=C(N1C[C@@H]2CCC[C@H]1CNC2)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O2/c1-13(2,3)17-12(16)15-9-10-5-4-6-11(15)8-14-7-10/h10-11,14H,4-9H2,1-3H3/t10-,11+/m1/s1
• InChIKey: SEBKQWOUTPGSCS-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (1S,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
• IUPAC传统名: tert-butyl (1S,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
• 别名: tert-butyl rac-(1S,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate

登记号

• MDL号: MFCD10686963

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.4292138
• LogD (pH = 7.4): 0.09676694
• Log P: 1.569041
• 摩尔折射率: 66.8663 cm^3
• 极化性: 26.645468 Å^3
• 极化表面积: 41.57 Å^2