6-[(2R)-2-hydroxypropyl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 642768
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)C[C@H](O)C
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)C[C@H](O)C
• InChI: InChI=1S/C12H11N3O3/c1-7(16)6-15-3-2-10-9(12(15)18)4-8(5-13)11(17)14-10/h2-4,7,16H,6H2,1H3,(H,14,17)/t7-/m1/s1
• InChIKey: HIKJKJHRGWVAAD-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.840521
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2530386
• LogD (pH = 7.4): -1.2665412
• Log P: -1.252863
• Molar Refractivity: 65.3744 cm^3
• Polarizability: 23.608757 Å^3
• Polar Surface Area: 93.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.93
• LOG S: -0.92
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 2