tert-butyl (1S,5S)-5'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carboxylate

• ChemBase编号: 799513
• 分子式: C15H24N2O3
• 平均质量: 280.36266
• 单一同位素质量: 280.17869264
• SMILES: [C@@H]12N([C@H](CC3(C1)CNC(=O)C3)CC2)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1NCC2(C1)C[C@@H]1CC[C@@H](C2)N1C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H24N2O3/c1-14(2,3)20-13(19)17-10-4-5-11(17)7-15(6-10)8-12(18)16-9-15/h10-11H,4-9H2,1-3H3,(H,16,18)/t10-,11-/m0/s1
• InChIKey: BVZLMGZDGLPDSB-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (1S,5S)-5'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carboxylate
• IUPAC传统名: tert-butyl (1S,5S)-5'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carboxylate
• 别名: (1R,3s,5S)-tert-butyl 5'-oxo-8-azaspiro[bicyclo[3.2.1]octane-3,3'-pyrrolidine]-8-carboxylate

登记号

• CAS号: 1263279-47-5

理论计算性质

• Acid pKa: 14.593878
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8319447
• LogD (pH = 7.4): 0.83194476
• Log P: 0.8319448
• 摩尔折射率: 74.2343 cm^3
• 极化性: 29.314669 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%