tert-butyl 1-methyl-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 308990
• 分子式: C14H27N3O2
• 平均质量: 269.38308
• 单一同位素质量: 269.21032712
• SMILES: C(=O)(N1CCC2(N(CCNC2)C)CC1)OC(C)(C)C
• Canonical SMILES: CN1CCNCC21CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H27N3O2/c1-13(2,3)19-12(18)17-8-5-14(6-9-17)11-15-7-10-16(14)4/h15H,5-11H2,1-4H3
• InChIKey: DMXYUAATJHYZKB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD18917010

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.81133
• LogD (pH = 7.4): -1.4355562
• Log P: 0.5049611
• 摩尔折射率: 75.7846 cm^3
• 极化性: 30.013216 Å^3
• 极化表面积: 44.81 Å^2