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

• ChemBase ID: 597966
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• Synonyms: 2-{[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]amino}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.340052
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8626478
• LogD (pH = 7.4): 2.8709207
• Log P: 2.8710272
• Molar Refractivity: 95.4315 cm^3
• Polarizability: 35.9386 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.51
• LOG S: -4.84
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 4