6-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile

• ChemBase编号: 445860
• 分子式: C17H15FN4O
• 平均质量: 310.3256032
• 单一同位素质量: 310.12298934
• SMILES: N1(C(=O)CC(C1)Nc1ncc(C#N)cc1)Cc1cc(F)ccc1
• Canonical SMILES: N#Cc1ccc(nc1)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H15FN4O/c18-14-3-1-2-12(6-14)10-22-11-15(7-17(22)23)21-16-5-4-13(8-19)9-20-16/h1-6,9,15H,7,10-11H2,(H,20,21)
• InChIKey: YISZYDPRLSQATN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile
• IUPAC传统名: 6-({1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)pyridine-3-carbonitrile
• 别名: 6-{[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]amino}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 18.967577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.789086
• LogD (pH = 7.4): 1.7897199
• Log P: 1.7897279
• 摩尔折射率: 85.0598 cm^3
• 极化性: 31.362604 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: 1.95
• LOG S: -3.39
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4