6-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-2-carbonitrile

• ChemBase编号: 479003
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: N1(C(=O)CC(C1)Nc1nc(C#N)ccc1)CCc1ccc(F)cc1
• Canonical SMILES: N#Cc1cccc(n1)NC1CN(C(=O)C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4O/c19-14-6-4-13(5-7-14)8-9-23-12-16(10-18(23)24)22-17-3-1-2-15(11-20)21-17/h1-7,16H,8-10,12H2,(H,21,22)
• InChIKey: UXOOTYLKWMIUDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-2-carbonitrile
• IUPAC传统名: 6-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-2-carbonitrile
• 别名: 6-({1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}amino)pyridine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.054838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4638128
• LogD (pH = 7.4): 2.464234
• Log P: 2.4642396
• 摩尔折射率: 89.4428 cm^3
• 极化性: 33.205032 Å^3
• 极化表面积: 69.02 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: 1
• Log P: 2.65
• LOG S: -4.09
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 5