tert-butyl 1-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate

• ChemBase编号: 280934
• 分子式: C12H21NO3
• 平均质量: 227.30004
• 单一同位素质量: 227.15214354
• SMILES: N1(C(=O)OC(C)(C)C)CC2(CC(C1)C2)CO
• Canonical SMILES: OCC12CC(C1)CN(C2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-6-9-4-12(5-9,7-13)8-14/h9,14H,4-8H2,1-3H3
• InChIKey: POCJKYARJWWJGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 1-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
• IUPAC传统名: tert-butyl 1-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate
• 别名: tert-butyl 1-(hydroxymethyl)-3-azabicyclo[3.1.1]heptane-3-carboxylate

登记号

• MDL号: MFCD11100968
• PubChem SID: 180666465
• PubChem CID: 39871137

理论计算性质

• Acid pKa: 15.069318
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8595615
• LogD (pH = 7.4): 0.8595615
• Log P: 0.8595615
• 摩尔折射率: 60.5433 cm^3
• 极化性: 23.921995 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.694

产品相关信息

• 纯度: 95%