N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-(1-phenyl-1H-imidazol-4-yl)benzamide

• ChemBase编号: 735008
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: n1(cc(nc1)c1ccc(C(=O)NC[C@H]2NC[C@H](C2)F)cc1)c1ccccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccc(cc1)c1ncn(c1)c1ccccc1
• InChI: InChI=1S/C21H21FN4O/c22-17-10-18(23-11-17)12-24-21(27)16-8-6-15(7-9-16)20-13-26(14-25-20)19-4-2-1-3-5-19/h1-9,13-14,17-18,23H,10-12H2,(H,24,27)/t17-,18-/m0/s1
• InChIKey: GKXUYGBNOSHTSK-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-(1-phenyl-1H-imidazol-4-yl)benzamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-(1-phenylimidazol-4-yl)benzamide
• 别名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-(1-phenyl-1H-imidazol-4-yl)benzamide

理论计算性质

Provided by Chembridge

• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.69

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.6059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5367
• LogD (pH = 7.4): 1.2009332
• Log P: 2.6883576
• 摩尔折射率: 112.3071 cm^3
• 极化性: 40.886005 Å^3
• 极化表面积: 58.95 Å^2