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

• ChemBase ID: 585217
• Molecular Formular: C15H16N4O4S
• Molecular Mass: 348.37694
• Monoisotopic Mass: 348.08922601
• SMILES: c12c([nH]c(=O)c(c2)C#N)ccn(c1=O)CCS(=O)(=O)N1CCCC1
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H16N4O4S/c16-10-11-9-12-13(17-14(11)20)3-6-18(15(12)21)7-8-24(22,23)19-4-1-2-5-19/h3,6,9H,1-2,4-5,7-8H2,(H,17,20)
• InChIKey: ITBIAHHSMXNUDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dioxo-6-[2-(pyrrolidine-1-sulfonyl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 2,5-dioxo-6-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 2,5-dioxo-6-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.84055
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6809473
• LogD (pH = 7.4): -1.694449
• Log P: -1.6807717
• Molar Refractivity: 88.2194 cm^3
• Polarizability: 33.15485 Å^3
• Polar Surface Area: 110.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.29
• LOG S: -2.21
• Polar Surface Area: 116.03 Å^2
• Rotatable Bonds: 3