5-methyl-3-{octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl}-1,2,4-oxadiazole dihydrochloride

• ChemBase编号: 263759
• 分子式: C10H18Cl2N4O
• 平均质量: 281.18212
• 单一同位素质量: 280.08576658
• SMILES: n1c(noc1C)CN1CC2C(C1)CNC2.Cl.Cl
• Canonical SMILES: Cc1onc(n1)CN1CC2C(C1)CNC2.Cl.Cl
• InChI: InChI=1S/C10H16N4O.2ClH/c1-7-12-10(13-15-7)6-14-4-8-2-11-3-9(8)5-14;;/h8-9,11H,2-6H2,1H3;2*1H
• InChIKey: PFRSAXMROYLYEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-{octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl}-1,2,4-oxadiazole dihydrochloride
• IUPAC传统名: 3-{hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-ylmethyl}-5-methyl-1,2,4-oxadiazole dihydrochloride
• 别名: 5-methyl-3-{octahydropyrrolo[3,4-c]pyrrol-2-ylmethyl}-1,2,4-oxadiazole dihydrochloride

登记号

• MDL号: MFCD18483150
• PubChem SID: 164319669
• PubChem CID: 54592527

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9224389
• LogD (pH = 7.4): -3.6528575
• Log P: -0.37836725
• 摩尔折射率: 57.483 cm^3
• 极化性: 21.70461 Å^3
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.565

产品相关信息

• 纯度: 95%