(4aS,7aR)-4-methyl-octahydropyrrolo[3,4-b]morpholin-3-one

• ChemBase编号: 310140
• 分子式: C7H12N2O2
• 平均质量: 156.18238
• 单一同位素质量: 156.08987763
• SMILES: N1([C@@H]2[C@H](OCC1=O)CNC2)C
• Canonical SMILES: O=C1CO[C@H]2[C@@H](N1C)CNC2
• InChI: InChI=1S/C7H12N2O2/c1-9-5-2-8-3-6(5)11-4-7(9)10/h5-6,8H,2-4H2,1H3/t5-,6+/m0/s1
• InChIKey: MUHXQUJVFLXNDX-NTSWFWBYSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-4-methyl-octahydropyrrolo[3,4-b]morpholin-3-one
• IUPAC传统名: (4aS,7aR)-4-methyl-hexahydropyrrolo[3,4-b]morpholin-3-one
• 别名: rac-(4aS,7aR)-4-methylhexahydropyrrolo[3,4-b][1,4]oxazin-3(2H)-one

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.5322266
• LogD (pH = 7.4): -3.5220606
• Log P: -1.3449769
• 摩尔折射率: 38.8395 cm^3
• 极化性: 15.636697 Å^3
• 极化表面积: 41.57 Å^2