(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-ylmethanamine

• ChemBase编号: 275116
• 分子式: C7H13NO
• 平均质量: 127.18422
• 单一同位素质量: 127.09971404
• SMILES: O1[C@@H]2[C@H](C[C@H]1CC2)CN
• Canonical SMILES: NC[C@H]1C[C@@H]2O[C@H]1CC2
• InChI: InChI=1S/C7H13NO/c8-4-5-3-6-1-2-7(5)9-6/h5-7H,1-4,8H2/t5-,6-,7+/m1/s1
• InChIKey: HOGOLKHCHFSFKN-QYNIQEEDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-ylmethanamine
• IUPAC传统名: (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-ylmethanamine
• 别名: (1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-ylmethanamine

登记号

• MDL号: MFCD18839094
• PubChem SID: 164331026
• PubChem CID: 12282093

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -3.103885
• LogD (pH = 7.4): -2.6437342
• Log P: -0.08135235
• 摩尔折射率: 35.3939 cm^3
• 极化性: 14.382755 Å^3
• 极化表面积: 35.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.528

产品相关信息

• 纯度: 95%