(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 308416
• 分子式: C7H9NO3
• 平均质量: 155.15126
• 单一同位素质量: 155.05824315
• SMILES: [C@H]1([C@@H]2O[C@H]([C@@H]1N)C=C2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1[C@H]2C=C[C@@H]([C@@H]1N)O2
• InChI: InChI=1S/C7H9NO3/c8-6-4-2-1-3(11-4)5(6)7(9)10/h1-6H,8H2,(H,9,10)/t3-,4+,5-,6+/m1/s1
• InChIKey: YKLWNGBAMDGQQX-MOJAZDJTSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: (1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: rac-(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• CAS号: 783340-43-2
• MDL号: MFCD07783748

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.908051
• LogD (pH = 7.4): -2.9059193
• Log P: -2.904956
• 摩尔折射率: 37.1944 cm^3
• 极化性: 14.729762 Å^3
• 极化表面积: 72.55 Å^2