5-{[(tert-butoxy)carbonyl]amino}bicyclo[3.2.1]octane-1-carboxylic acid

• ChemBase编号: 280902
• 分子式: C14H23NO4
• 平均质量: 269.33672
• 单一同位素质量: 269.16270822
• SMILES: C12(C(=O)O)CC(NC(=O)OC(C)(C)C)(CC1)CCC2
• Canonical SMILES: O=C(NC12CCCC(C2)(CC1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H23NO4/c1-12(2,3)19-11(18)15-14-6-4-5-13(9-14,7-8-14)10(16)17/h4-9H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: OMRHXULPACVHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(tert-butoxy)carbonyl]amino}bicyclo[3.2.1]octane-1-carboxylic acid
• IUPAC传统名: 5-[(tert-butoxycarbonyl)amino]bicyclo[3.2.1]octane-1-carboxylic acid
• 别名: 5-[(tert-butoxycarbonyl)amino]bicyclo[3.2.1]octane-1-carboxylic acid

登记号

• MDL号: MFCD13806408
• PubChem SID: 180666433
• PubChem CID: 43810903

理论计算性质

• Acid pKa: 4.473762
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2755234
• LogD (pH = 7.4): -0.49060386
• Log P: 2.3394723
• 摩尔折射率: 69.3059 cm^3
• 极化性: 27.52776 Å^3
• 极化表面积: 75.63 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): 2.479

产品相关信息

• 纯度: 95%