(1S,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylic acid

• ChemBase编号: 309511
• 分子式: C7H11NO2
• 平均质量: 141.16774
• 单一同位素质量: 141.0789786
• SMILES: [C@H]1(C(=O)O)[C@H]2NC[C@@H]1CC2
• Canonical SMILES: OC(=O)[C@@H]1[C@H]2CC[C@@H]1NC2
• InChI: InChI=1S/C7H11NO2/c9-7(10)6-4-1-2-5(6)8-3-4/h4-6,8H,1-3H2,(H,9,10)/t4-,5-,6+/m0/s1
• InChIKey: SULXPXJOORYEFJ-HCWXCVPCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
• IUPAC传统名: (1S,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylic acid
• 别名: rac-(1S,4R,7R)-2-azabicyclo[2.2.1]heptane-7-carboxylic acid

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.488575
• LogD (pH = 7.4): -2.4842558
• Log P: -2.4842975
• 摩尔折射率: 35.3315 cm^3
• 极化性: 14.237042 Å^3
• 极化表面积: 49.33 Å^2