6-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 543317
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)[C@@H](CC1CCCCC1)CO
• Canonical SMILES: OC[C@@H](n1ccc2c(c1=O)cc(c(=O)[nH]2)C#N)CC1CCCCC1
• InChI: InChI=1S/C18H21N3O3/c19-10-13-9-15-16(20-17(13)23)6-7-21(18(15)24)14(11-22)8-12-4-2-1-3-5-12/h6-7,9,12,14,22H,1-5,8,11H2,(H,20,23)/t14-/m0/s1
• InChIKey: YWONGQGLCJJHRP-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-[(1S)-2-cyclohexyl-1-(hydroxymethyl)ethyl]-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): 0.87105155
• LogD (pH = 7.4): 0.85754466
• Log P: 0.87122726
• Molar Refractivity: 91.0488 cm^3
• Polarizability: 33.88028 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: 0.67
• LOG S: -2.42
• Polar Surface Area: 98.88 Å^2
• Rotatable Bonds: 4