(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-amine

• ChemBase编号: 310099
• 分子式: C6H11NO
• 平均质量: 113.15764
• 单一同位素质量: 113.08406398
• SMILES: [C@H]12[C@H]([C@@H](C1)N)CCO2
• Canonical SMILES: N[C@@H]1C[C@@H]2[C@H]1CCO2
• InChI: InChI=1S/C6H11NO/c7-5-3-6-4(5)1-2-8-6/h4-6H,1-3,7H2/t4-,5+,6+/m0/s1
• InChIKey: QTSOGHFBXHIBFM-KVQBGUIXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-amine
• IUPAC传统名: (1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-amine
• 别名: rac-(1R,5S,6R)-2-oxabicyclo[3.2.0]hept-6-ylamine

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.6206427
• LogD (pH = 7.4): -3.1448019
• Log P: -0.598715
• 摩尔折射率: 30.7493 cm^3
• 极化性: 12.542403 Å^3
• 极化表面积: 35.25 Å^2