methyl 3-({1-cyclohexyl-5-[(2-methylpropyl)carbamoyl]-4-oxo-1,4-dihydropyridin-3-yl}formamido)propanoate

• ChemBase ID: 550279
• Molecular Formular: C21H31N3O5
• Molecular Mass: 405.48794
• Monoisotopic Mass: 405.22637111
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCC(=O)OC)C(=O)NCC(C)C
• Canonical SMILES: COC(=O)CCNC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCCC1
• InChI: InChI=1S/C21H31N3O5/c1-14(2)11-23-21(28)17-13-24(15-7-5-4-6-8-15)12-16(19(17)26)20(27)22-10-9-18(25)29-3/h12-15H,4-11H2,1-3H3,(H,22,27)(H,23,28)
• InChIKey: VBGATBAQFPBVHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-({1-cyclohexyl-5-[(2-methylpropyl)carbamoyl]-4-oxo-1,4-dihydropyridin-3-yl}formamido)propanoate
• IUPAC Traditional name: methyl 3-({1-cyclohexyl-5-[(2-methylpropyl)carbamoyl]-4-oxopyridin-3-yl}formamido)propanoate
• Synonyms: methyl N-({1-cyclohexyl-5-[(isobutylamino)carbonyl]-4-oxo-1,4-dihydro-3-pyridinyl}carbonyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.960735
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.569216
• LogD (pH = 7.4): 1.5692165
• Log P: 1.5692165
• Molar Refractivity: 108.809 cm^3
• Polarizability: 41.913147 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -6.09
• Polar Surface Area: 106.5 Å^2
• Rotatable Bonds: 7