[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

• ChemBase编号: 634156
• 分子式: C16H30N4
• 平均质量: 278.4362
• 单一同位素质量: 278.24704698
• SMILES: n1(c(ncc1)C)CCN(CC(CN1CCCC1)(C)C)C
• Canonical SMILES: CN(CC(CN1CCCC1)(C)C)CCn1ccnc1C
• InChI: InChI=1S/C16H30N4/c1-15-17-7-10-20(15)12-11-18(4)13-16(2,3)14-19-8-5-6-9-19/h7,10H,5-6,8-9,11-14H2,1-4H3
• InChIKey: REKAJSICCCDSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(pyrrolidin-1-yl)propyl](methyl)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: [2,2-dimethyl-3-(pyrrolidin-1-yl)propyl](methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: (2,2-dimethyl-3-pyrrolidin-1-ylpropyl)methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.591495
• LogD (pH = 7.4): -1.6429534
• Log P: 1.676238
• 摩尔折射率: 85.5541 cm^3
• 极化性: 33.263336 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.75
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7