tert-butyl 2-(aminomethyl)azepane-1-carboxylate

• ChemBase编号: 309984
• 分子式: C12H24N2O2
• 平均质量: 228.33116
• 单一同位素质量: 228.18377802
• SMILES: C(=O)(N1C(CN)CCCCC1)OC(C)(C)C
• Canonical SMILES: NCC1CCCCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-8-6-4-5-7-10(14)9-13/h10H,4-9,13H2,1-3H3
• InChIKey: JSPIOSPOMRTJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 2-(aminomethyl)azepane-1-carboxylate
• IUPAC传统名: tert-butyl 2-(aminomethyl)azepane-1-carboxylate
• 别名: tert-butyl 2-(aminomethyl)-1-azepanecarboxylate

登记号

• MDL号: MFCD03790956

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2957519
• LogD (pH = 7.4): -0.10990257
• Log P: 1.6480327
• 摩尔折射率: 64.0515 cm^3
• 极化性: 25.531202 Å^3
• 极化表面积: 55.56 Å^2