tert-butyl 1,8-dioxa-4,11-diazaspiro[5.6]dodecane-11-carboxylate

• ChemBase编号: 309227
• 分子式: C13H24N2O4
• 平均质量: 272.34066
• 单一同位素质量: 272.17360726
• SMILES: C(=O)(N1CC2(OCCNC2)COCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCOCC2(C1)CNCCO2)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O4/c1-12(2,3)19-11(16)15-5-7-17-10-13(9-15)8-14-4-6-18-13/h14H,4-10H2,1-3H3
• InChIKey: MHCIEKBNVVEZOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 1,8-dioxa-4,11-diazaspiro[5.6]dodecane-11-carboxylate
• IUPAC传统名: tert-butyl 1,8-dioxa-4,11-diazaspiro[5.6]dodecane-11-carboxylate
• 别名: tert-butyl 1,8-dioxa-4,11-diazaspiro[5.6]dodecane-11-carboxylate

登记号

• CAS号: 1251010-99-7
• MDL号: MFCD14581088

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4007697
• LogD (pH = 7.4): -0.6849595
• Log P: 0.27244607
• 摩尔折射率: 70.1217 cm^3
• 极化性: 28.08017 Å^3
• 极化表面积: 60.03 Å^2