1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase编号: 485867
• 分子式: C11H16N4O2
• 平均质量: 236.27034
• 单一同位素质量: 236.12732577
• SMILES: N1(C(=O)Cc2nonc2C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)Cc1nonc1C
• InChI: InChI=1S/C11H16N4O2/c1-7-9(14-17-13-7)4-11(16)15-3-2-8-5-12-6-10(8)15/h8,10,12H,2-6H2,1H3/t8-,10+/m0/s1
• InChIKey: SGSDAPPKJJIZSN-WCBMZHEXSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• 别名: (3aS,6aS)-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]octahydropyrrolo[3,4-b]pyrrole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.28697
• LogD (pH = 7.4): -3.9015317
• Log P: -1.0529414
• 摩尔折射率: 61.5471 cm^3
• 极化性: 23.286364 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.96
• LOG S: -1.41
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2