tert-butyl 3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

• ChemBase编号: 310113
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: N1(C(=O)OC(C)(C)C)C(CC2(C1)CCNCC2)CO
• Canonical SMILES: OCC1CC2(CN1C(=O)OC(C)(C)C)CCNCC2
• InChI: InChI=1S/C14H26N2O3/c1-13(2,3)19-12(18)16-10-14(8-11(16)9-17)4-6-15-7-5-14/h11,15,17H,4-10H2,1-3H3
• InChIKey: QECKWMUZAFIVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
• IUPAC传统名: tert-butyl 3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2-carboxylate
• 别名: tert-butyl 3-(hydroxymethyl)-2,8-diazaspiro[4.5]decane-2-carboxylate

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.7511933
• LogD (pH = 7.4): -2.0637727
• Log P: 0.46880656
• 摩尔折射率: 73.2919 cm^3
• 极化性: 29.121098 Å^3
• 极化表面积: 61.8 Å^2