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

• ChemBase编号: 339375
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: N1(C(=O)CC(Nc2c(C#N)cccn2)C1)CC1CCCCC1
• Canonical SMILES: N#Cc1cccnc1NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C17H22N4O/c18-10-14-7-4-8-19-17(14)20-15-9-16(22)21(12-15)11-13-5-2-1-3-6-13/h4,7-8,13,15H,1-3,5-6,9,11-12H2,(H,19,20)
• InChIKey: DSHVFDRYLNYVFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.633324
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0355647
• LogD (pH = 7.4): 2.0368202
• Log P: 2.0368361
• 摩尔折射率: 85.9758 cm^3
• 极化性: 32.413136 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: 2.66
• LOG S: -3.91
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4