{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 748827
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: n1c([nH]cc1C)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C14H26N4O/c1-12-8-15-14(16-12)11-17(2)9-13-4-5-18(10-13)6-7-19-3/h8,13H,4-7,9-11H2,1-3H3,(H,15,16)
• InChIKey: GBBVMBLLFKBNST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine
• 别名: 1-[1-(2-methoxyethyl)pyrrolidin-3-yl]-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.010864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.2179985
• LogD (pH = 7.4): -2.1668396
• Log P: 0.03812861
• 摩尔折射率: 78.0868 cm^3
• 极化性: 30.337013 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -0.35
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7