6-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 684919
• Molecular Formular: C16H14N4O4
• Molecular Mass: 326.30676
• Monoisotopic Mass: 326.10150495
• SMILES: c12c(=O)n(ccc1nc(c(c2)C#N)OC)CCN1C(=O)CCC1=O
• Canonical SMILES: N#Cc1cc2c(nc1OC)ccn(c2=O)CCN1C(=O)CCC1=O
• InChI: InChI=1S/C16H14N4O4/c1-24-15-10(9-17)8-11-12(18-15)4-5-19(16(11)23)6-7-20-13(21)2-3-14(20)22/h4-5,8H,2-3,6-7H2,1H3
• InChIKey: VFSCPPYVVSBFLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[2-(2,5-dioxopyrrolidin-1-yl)ethyl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.08454352
• LogD (pH = 7.4): -0.08454351
• Log P: -0.08454351
• Molar Refractivity: 83.4359 cm^3
• Polarizability: 31.129417 Å^3
• Polar Surface Area: 103.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.91
• LOG S: -2.62
• Polar Surface Area: 105.29 Å^2
• Rotatable Bonds: 4