tert-butyl 7-methyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate

• ChemBase编号: 308996
• 分子式: C15H29N3O2
• 平均质量: 283.40966
• 单一同位素质量: 283.22597718
• SMILES: C(=O)(N1CCC2(N(CCCNC2)C)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CNCCCN2C)OC(C)(C)C
• InChI: InChI=1S/C15H29N3O2/c1-14(2,3)20-13(19)18-10-6-15(7-11-18)12-16-8-5-9-17(15)4/h16H,5-12H2,1-4H3
• InChIKey: KUUNPMZOFUVVNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 7-methyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate
• IUPAC传统名: tert-butyl 7-methyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate
• 别名: tert-butyl 7-methyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate

登记号

• MDL号: MFCD19982712

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.567062
• LogD (pH = 7.4): -2.4063869
• Log P: 0.5649208
• 摩尔折射率: 80.65 cm^3
• 极化性: 31.853346 Å^3
• 极化表面积: 44.81 Å^2