tert-butyl 1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate

• ChemBase编号: 310066
• 分子式: C13H24N2O3
• 平均质量: 256.34126
• 单一同位素质量: 256.17869264
• SMILES: C(=O)(N1CC2(OCC1)CCNCC2)OC(C)(C)C
• Canonical SMILES: O=C(N1CCOC2(C1)CCNCC2)OC(C)(C)C
• InChI: InChI=1S/C13H24N2O3/c1-12(2,3)18-11(16)15-8-9-17-13(10-15)4-6-14-7-5-13/h14H,4-10H2,1-3H3
• InChIKey: XLEJZQHSRRYDFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
• IUPAC传统名: tert-butyl 1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate
• 别名: tert-butyl 1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxylate

登记号

• CAS号: 1023595-11-0

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.7579858
• LogD (pH = 7.4): -1.8218424
• Log P: 0.43934104
• 摩尔折射率: 68.809 cm^3
• 极化性: 27.356264 Å^3
• 极化表面积: 50.8 Å^2