(2S)-N-[4-(3-fluorophenyl)phenyl]-1-[2-(1H-imidazol-4-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase编号: 837160
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: N1(C(=O)Cc2nc[nH]c2)[C@H](C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)Cc1c[nH]cn1)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H21FN4O2/c23-17-4-1-3-16(11-17)15-6-8-18(9-7-15)26-22(29)20-5-2-10-27(20)21(28)12-19-13-24-14-25-19/h1,3-4,6-9,11,13-14,20H,2,5,10,12H2,(H,24,25)(H,26,29)/t20-/m0/s1
• InChIKey: IHKUDLHVNQXSFY-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-[2-(1H-imidazol-4-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[4-(3-fluorophenyl)phenyl]-1-[2-(1H-imidazol-4-yl)acetyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-fluorobiphenyl-4-yl)-1-(1H-imidazol-4-ylacetyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 12.819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.121941
• LogD (pH = 7.4): 2.801961
• Log P: 2.8387501
• 摩尔折射率: 108.5648 cm^3
• 极化性: 41.895256 Å^3
• 极化表面积: 78.09 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: 2.07
• LOG S: -3.83
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5