tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-1-yl}methyl)carbamate

• ChemBase编号: 282504
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: C12(C(C(CNC1)CCC2)O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCC12CCCC(C2O)CNC1
• InChI: InChI=1S/C14H26N2O3/c1-13(2,3)19-12(18)16-9-14-6-4-5-10(11(14)17)7-15-8-14/h10-11,15,17H,4-9H2,1-3H3,(H,16,18)
• InChIKey: RYJJSLPOFQBCMD-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-1-yl}methyl)carbamate
• IUPAC传统名: tert-butyl N-({9-hydroxy-3-azabicyclo[3.3.1]nonan-1-yl}methyl)carbamate
• 别名: tert-butyl (9-hydroxy-3-azabicyclo[3.3.1]non-1-yl)methylcarbamate

登记号

• MDL号: MFCD18089622
• PubChem SID: 180668035
• PubChem CID: 50986495

理论计算性质

• Acid pKa: 14.3327875
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.529992
• LogD (pH = 7.4): -1.5490003
• Log P: 0.661467
• 摩尔折射率: 72.6974 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): 2.339

产品相关信息

• 纯度: 95%