5,5-dimethyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-imine

• ChemBase编号: 229563
• 分子式: C12H20N2
• 平均质量: 192.3006
• 单一同位素质量: 192.16264865
• SMILES: C1(=CC(=N)CC(C1)(C)C)N1CCCC1
• Canonical SMILES: N=C1C=C(CC(C1)(C)C)N1CCCC1
• InChI: InChI=1S/C12H20N2/c1-12(2)8-10(13)7-11(9-12)14-5-3-4-6-14/h7,13H,3-6,8-9H2,1-2H3
• InChIKey: WPDZEDPWVIYOFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-imine
• IUPAC传统名: 5,5-dimethyl-3-(pyrrolidin-1-yl)cyclohex-2-en-1-imine
• 别名: 5,5-Dimethyl-3-pyrrolidin-1-yl-cyclohex-2-enylideneamine

登记号

• MDL号: MFCD06660595
• PubChem SID: 164285473
• PubChem CID: 3757067

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5733389
• LogD (pH = 7.4): -1.5593739
• Log P: 1.843236
• 摩尔折射率: 72.1505 cm^3
• 极化性: 23.007353 Å^3
• 极化表面积: 27.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95%