6-({1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}amino)pyridine-2-carbonitrile

• ChemBase编号: 672455
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: N1(C(=O)CC(C1)Nc1nc(C#N)ccc1)Cc1c(Cl)cccc1
• Canonical SMILES: N#Cc1cccc(n1)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H15ClN4O/c18-15-6-2-1-4-12(15)10-22-11-14(8-17(22)23)21-16-7-3-5-13(9-19)20-16/h1-7,14H,8,10-11H2,(H,20,21)
• InChIKey: SBVHMFABDAWONC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.053934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6364944
• LogD (pH = 7.4): 2.6369157
• Log P: 2.636921
• 摩尔折射率: 89.2762 cm^3
• 极化性: 33.56804 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: 2.68
• LOG S: -4.14
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4