N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}spiro[2.3]hexane-1-carboxamide

• ChemBase编号: 529519
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1(c(nc([nH]1)CNC(=O)C1C2(C1)CCC2)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: Fc1cccc(c1)c1nc([nH]c1c1ccccn1)CNC(=O)C1CC21CCC2
• InChI: InChI=1S/C22H21FN4O/c23-15-6-3-5-14(11-15)19-20(17-7-1-2-10-24-17)27-18(26-19)13-25-21(28)16-12-22(16)8-4-9-22/h1-3,5-7,10-11,16H,4,8-9,12-13H2,(H,25,28)(H,26,27)
• InChIKey: OIAQXKMEIFDNRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}spiro[2.3]hexane-1-carboxamide
• IUPAC传统名: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}spiro[2.3]hexane-1-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}spiro[2.3]hexane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.912563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.104282
• LogD (pH = 7.4): 3.1309748
• Log P: 3.1314445
• 摩尔折射率: 102.9441 cm^3
• 极化性: 42.283463 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.87
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5