6-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 546123
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)[C@@H](CC(C)C)CO
• Canonical SMILES: OC[C@@H](n1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)CC(C)C
• InChI: InChI=1S/C15H17N3O3/c1-9(2)5-11(8-19)18-4-3-13-12(15(18)21)6-10(7-16)14(20)17-13/h3-4,6,9,11,19H,5,8H2,1-2H3,(H,17,20)/t11-/m0/s1
• InChIKey: KHPGQXYWYQDGJE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(2S)-1-hydroxy-4-methylpentan-2-yl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[(1S)-1-(hydroxymethyl)-3-methylbutyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0010714558
• LogD (pH = 7.4): -0.01243546
• Log P: 0.0012471423
• Molar Refractivity: 79.048 cm^3
• Polarizability: 29.09725 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.52
• LOG S: -2.43
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 4