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

• ChemBase编号: 675717
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@@H]1NC(=O)CC1)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C20H18FN5O2/c21-13-5-3-4-12(10-13)18-19(14-6-1-2-9-22-14)26-16(25-18)11-23-20(28)15-7-8-17(27)24-15/h1-6,9-10,15H,7-8,11H2,(H,23,28)(H,24,27)(H,25,26)/t15-/m1/s1
• InChIKey: GFVTZCDXNXAQNO-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• 别名: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-5-oxo-D-prolinamide

理论计算性质

JChem

• Acid pKa: 10.707632
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0902526
• LogD (pH = 7.4): 1.1168743
• Log P: 1.1174153
• 摩尔折射率: 99.1665 cm^3
• 极化性: 40.527546 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 1.11
• LOG S: -2.91
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5