2-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile

• ChemBase编号: 671552
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: N1(C(=O)CC(Nc2c(C#N)cccn2)C1)Cc1cc(F)ccc1
• Canonical SMILES: N#Cc1cccnc1NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H15FN4O/c18-14-5-1-3-12(7-14)10-22-11-15(8-16(22)23)21-17-13(9-19)4-2-6-20-17/h1-7,15H,8,10-11H2,(H,20,21)
• InChIKey: WWNIWVZHXWBIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 2-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile
• 别名: 2-{[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 16.632599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7884566
• LogD (pH = 7.4): 1.789712
• Log P: 1.7897279
• 摩尔折射率: 85.0598 cm^3
• 极化性: 31.364475 Å^3
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.27
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4