methyl (2S)-2-{[1-cyclohexyl-5-(methylcarbamoyl)-4-oxo-1,4-dihydropyridin-3-yl]formamido}-2-phenylacetate

• ChemBase ID: 464821
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1cn(cc(c1=O)C(=O)NC)C1CCCCC1
• InChI: InChI=1S/C23H27N3O5/c1-24-21(28)17-13-26(16-11-7-4-8-12-16)14-18(20(17)27)22(29)25-19(23(30)31-2)15-9-5-3-6-10-15/h3,5-6,9-10,13-14,16,19H,4,7-8,11-12H2,1-2H3,(H,24,28)(H,25,29)/t19-/m0/s1
• InChIKey: KWJYXPRUPALWAK-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[1-cyclohexyl-5-(methylcarbamoyl)-4-oxo-1,4-dihydropyridin-3-yl]formamido}-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-{[1-cyclohexyl-5-(methylcarbamoyl)-4-oxopyridin-3-yl]formamido}-2-phenylacetate
• Synonyms: methyl (2S)-[({1-cyclohexyl-5-[(methylamino)carbonyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)amino](phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.950462
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0243297
• LogD (pH = 7.4): 2.0243192
• Log P: 2.02433
• Molar Refractivity: 114.7233 cm^3
• Polarizability: 44.117294 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.03
• LOG S: -6.15
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 6