6-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carboxylic acid

• ChemBase ID: 760186
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: c12c([nH]c(=O)c(c2)C(=O)O)ccn(c1=O)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCn1ccc2c(c1=O)cc(c(=O)[nH]2)C(=O)O
• InChI: InChI=1S/C16H19N3O4/c1-18-6-2-3-10(18)4-7-19-8-5-13-11(15(19)21)9-12(16(22)23)14(20)17-13/h5,8-10H,2-4,6-7H2,1H3,(H,17,20)(H,22,23)
• InChIKey: CRYMFSIPMGRFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4628232
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3937154
• LogD (pH = 7.4): -3.401913
• Log P: -3.3917856
• Molar Refractivity: 85.7797 cm^3
• Polarizability: 31.805462 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.76
• LOG S: -2.17
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 4