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

• ChemBase编号: 369735
• 分子式: C19H36N4O3S
• 平均质量: 400.57914
• 单一同位素质量: 400.25081203
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(CCN1CCCC1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(CCN1CCCC1)C
• InChI: InChI=1S/C19H36N4O3S/c1-19(2,3)16-27(24,25)18-20-14-17(23(18)12-13-26-5)15-21(4)10-11-22-8-6-7-9-22/h14H,6-13,15-16H2,1-5H3
• InChIKey: ORKZNQFLNDGSAH-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)[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-2-(1-pyrrolidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.75709754
• LogD (pH = 7.4): 0.9939893
• Log P: 1.616368
• 摩尔折射率: 110.4695 cm^3
• 极化性: 43.705 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.31
• LOG S: 0.23
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 10