6-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 390566
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H22N4O2/c23-13-18-12-19-20(24-21(18)27)8-11-26(22(19)28)10-7-17-6-9-25(15-17)14-16-4-2-1-3-5-16/h1-5,8,11-12,17H,6-7,9-10,14-15H2,(H,24,27)
• InChIKey: VSNMSDHXDLMQRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[2-(1-benzylpyrrolidin-3-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.791104
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.175555
• LogD (pH = 7.4): -0.98210984
• Log P: 0.20370719
• Molar Refractivity: 109.545 cm^3
• Polarizability: 40.666344 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -2.58
• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 5