tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate

• ChemBase编号: 309232
• 分子式: C12H24N2O3
• 平均质量: 244.33056
• 单一同位素质量: 244.17869264
• SMILES: C(=O)(N1CCC(O)(CN)CCC1)OC(C)(C)C
• Canonical SMILES: NCC1(O)CCCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H24N2O3/c1-11(2,3)17-10(15)14-7-4-5-12(16,9-13)6-8-14/h16H,4-9,13H2,1-3H3
• InChIKey: IXTYMZYBENRBEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
• IUPAC传统名: tert-butyl 4-(aminomethyl)-4-hydroxyazepane-1-carboxylate
• 别名: tert-butyl 4-(aminomethyl)-4-hydroxy-1-azepanecarboxylate

登记号

• CAS号: 1308384-29-3
• MDL号: MFCD18917060

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9175732
• LogD (pH = 7.4): -1.8578627
• Log P: 0.052521754
• 摩尔折射率: 65.8968 cm^3
• 极化性: 26.169937 Å^3
• 极化表面积: 75.79 Å^2