2-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 597966
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)CC(Nc2nc3c(cc2C#N)CCCC3)C1)CC(C)(C)C
• Canonical SMILES: N#Cc1cc2CCCCc2nc1NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C19H26N4O/c1-19(2,3)12-23-11-15(9-17(23)24)21-18-14(10-20)8-13-6-4-5-7-16(13)22-18/h8,15H,4-7,9,11-12H2,1-3H3,(H,21,22)
• InChIKey: WWVQJLNUOAQAMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 17.340052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8626478
• LogD (pH = 7.4): 2.8709207
• Log P: 2.8710272
• 摩尔折射率: 95.4315 cm^3
• 极化性: 35.9386 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: 3.51
• LOG S: -4.84
• 极化表面积: 69.02 Å^2
• 可自由旋转的化学键: 4