1-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine dihydrochloride

• ChemBase编号: 263033
• 分子式: C10H20Cl2N4O
• 平均质量: 283.198
• 单一同位素质量: 282.10141664
• SMILES: n1c(noc1CN(C)C)C1(N)CCCC1.Cl.Cl
• Canonical SMILES: CN(Cc1onc(n1)C1(N)CCCC1)C.Cl.Cl
• InChI: InChI=1S/C10H18N4O.2ClH/c1-14(2)7-8-12-9(13-15-8)10(11)5-3-4-6-10;;/h3-7,11H2,1-2H3;2*1H
• InChIKey: KRRGZMMMZGYXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine dihydrochloride
• IUPAC传统名: 1-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine dihydrochloride
• 别名: 1-{5-[(dimethylamino)methyl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine dihydrochloride

登记号

• MDL号: MFCD18917234
• PubChem SID: 164318943
• PubChem CID: 54592519

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.7263324
• LogD (pH = 7.4): -2.057693E-4
• Log P: 0.8039315
• 摩尔折射率: 58.9809 cm^3
• 极化性: 22.498562 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.258

产品相关信息

• 纯度: 95%