(7S,8aS)-7-amino-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase编号: 309095
• 分子式: C8H13N3O2
• 平均质量: 183.20772
• 单一同位素质量: 183.10077667
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@@H](C2)N
• Canonical SMILES: N[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C8H13N3O2/c1-10-4-7(12)11-3-5(9)2-6(11)8(10)13/h5-6H,2-4,9H2,1H3/t5-,6-/m0/s1
• InChIKey: FJMWBHQRPILSAV-WDSKDSINSA-N

名称和登记号

名称

• IUPAC标准名: (7S,8aS)-7-amino-2-methyl-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC传统名: (7S,8aS)-7-amino-2-methyl-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• 别名: (7S,8aS)-7-amino-2-methylhexahydropyrrolo[1,2-a]pyrazine-1,4-dione

登记号

• CAS号: 1256636-30-2
• MDL号: MFCD18381897

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -5.339747
• LogD (pH = 7.4): -4.137935
• Log P: -2.40004
• 摩尔折射率: 45.6621 cm^3
• 极化性: 18.015432 Å^3
• 极化表面积: 66.64 Å^2