6-cyano-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyridine-3-carboxamide

• ChemBase编号: 706752
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(C#N)cc2)C1)Cc1ccc(F)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)NC1CC(=O)N(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C18H15FN4O2/c19-14-4-1-12(2-5-14)10-23-11-16(7-17(23)24)22-18(25)13-3-6-15(8-20)21-9-13/h1-6,9,16H,7,10-11H2,(H,22,25)
• InChIKey: BNAFRKXTZJTVOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-{1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}pyridine-3-carboxamide
• 别名: 6-cyano-N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.7001705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1826586
• LogD (pH = 7.4): 1.1826588
• Log P: 1.182659
• 摩尔折射率: 88.1556 cm^3
• 极化性: 33.10488 Å^3
• 极化表面积: 86.09 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 86.09 Å^2
• 可自由旋转的化学键: 4