tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-7-yl}methyl)carbamate

• ChemBase编号: 276701
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: C12C(C(CC(C1)CNC(=O)OC(C)(C)C)CNC2)O
• Canonical SMILES: OC1C2CNCC1CC(C2)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H26N2O3/c1-14(2,3)19-13(18)16-6-9-4-10-7-15-8-11(5-9)12(10)17/h9-12,15,17H,4-8H2,1-3H3,(H,16,18)
• InChIKey: UTSWUEAAFXLCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-7-yl}methyl)carbamate
• IUPAC传统名: tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-7-yl}methyl)carbamate
• 别名: tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-7-yl}methyl)carbamate

登记号

• MDL号: MFCD19382282
• PubChem SID: 164332611
• PubChem CID: 54594312

理论计算性质

• Acid pKa: 14.58303
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.8389425
• LogD (pH = 7.4): -2.109908
• Log P: 0.3781808
• 摩尔折射率: 72.9801 cm^3
• 极化性: 29.121098 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.119

产品相关信息

• 纯度: 95%