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

• ChemBase编号: 818102
• 分子式: C21H32N4O3S
• 平均质量: 420.56878
• 单一同位素质量: 420.2195119
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1C(c2ncccc2)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C21H32N4O3S/c1-21(2,3)16-29(26,27)20-23-14-17(25(20)12-13-28-4)15-24-11-7-9-19(24)18-8-5-6-10-22-18/h5-6,8,10,14,19H,7,9,11-13,15-16H2,1-4H3
• InChIKey: AAIYYWZPCWZIMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3457894
• LogD (pH = 7.4): 2.3972545
• Log P: 2.3979523
• 摩尔折射率: 114.1292 cm^3
• 极化性: 45.346275 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.12
• LOG S: -1.66
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 8