(1S,2R,3S,4R)-3-{[(tert-butoxy)carbonyl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase编号: 310046
• 分子式: C13H19NO4
• 平均质量: 253.29426
• 单一同位素质量: 253.13140809
• SMILES: [C@@H]1([C@H]([C@H]2C=C[C@@H]1C2)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)O)C2
• InChI: InChI=1S/C13H19NO4/c1-13(2,3)18-12(17)14-10-8-5-4-7(6-8)9(10)11(15)16/h4-5,7-10H,6H2,1-3H3,(H,14,17)(H,15,16)/t7-,8+,9-,10+/m1/s1
• InChIKey: ZPMJBHUNSHDFPT-RGOKHQFPSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R,3S,4R)-3-{[(tert-butoxy)carbonyl]amino}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC传统名: (1S,2R,3S,4R)-3-[(tert-butoxycarbonyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 别名: rac-(1S,2R,3S,4R)-3-[(tert-butoxycarbonyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

登记号

• CAS号: 148257-12-9
• MDL号: MFCD02682615

理论计算性质

• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.28774554
• LogD (pH = 7.4): -1.4675057
• Log P: 1.4263368
• 摩尔折射率: 65.6255 cm^3
• 极化性: 25.450031 Å^3
• 极化表面积: 75.63 Å^2