{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(pyrrolidin-1-yl)propyl]amine

• ChemBase编号: 315899
• 分子式: C20H38N4O3S
• 平均质量: 414.60572
• 单一同位素质量: 414.2664621
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(CCCN1CCCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(CCCN1CCCC1)C
• InChI: InChI=1S/C20H38N4O3S/c1-20(2,3)17-28(25,26)19-21-15-18(24(19)13-14-27-5)16-22(4)9-8-12-23-10-6-7-11-23/h15H,6-14,16-17H2,1-5H3
• InChIKey: GGZBAKPIFXHIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[3-(pyrrolidin-1-yl)propyl]amine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[3-(pyrrolidin-1-yl)propyl]amine
• 别名: N-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-3-(1-pyrrolidinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3213282
• LogD (pH = 7.4): 0.48939288
• Log P: 1.6763277
• 摩尔折射率: 115.3349 cm^3
• 极化性: 45.54377 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.5
• LOG S: -0.18
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 11