tert-butyl (3aS,6aS)-octahydropyrrolo[3,2-b]pyrrole-1-carboxylate

• ChemBase编号: 310120
• 分子式: C11H20N2O2
• 平均质量: 212.2887
• 单一同位素质量: 212.15247789
• SMILES: N1(C(=O)OC(C)(C)C)[C@@H]2[C@H](CC1)NCC2
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H]1CCN2)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O2/c1-11(2,3)15-10(14)13-7-5-8-9(13)4-6-12-8/h8-9,12H,4-7H2,1-3H3/t8-,9-/m0/s1
• InChIKey: RVRRDUVETGVTPA-IUCAKERBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3aS,6aS)-octahydropyrrolo[3,2-b]pyrrole-1-carboxylate
• IUPAC传统名: tert-butyl (3aS,6aS)-hexahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
• 别名: tert-butyl (3aS,6aS)-hexahydropyrrolo[3,2-b]pyrrole-1(2H)-carboxylate

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.6116145
• LogD (pH = 7.4): -2.2230427
• Log P: 0.62231493
• 摩尔折射率: 57.5461 cm^3
• 极化性: 22.96912 Å^3
• 极化表面积: 41.57 Å^2