1-benzyl-N3-cyclopropyl-N5-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 416719
• Molecular Formular: C26H27N3O4
• Molecular Mass: 445.51028
• Monoisotopic Mass: 445.20015636
• SMILES: c1(c(=O)c(C(=O)NC2CC2)cn(c1)Cc1ccccc1)C(=O)N[C@@H](c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)C
• InChI: InChI=1S/C26H27N3O4/c1-17(19-9-6-10-21(13-19)33-2)27-25(31)22-15-29(14-18-7-4-3-5-8-18)16-23(24(22)30)26(32)28-20-11-12-20/h3-10,13,15-17,20H,11-12,14H2,1-2H3,(H,27,31)(H,28,32)/t17-/m1/s1
• InChIKey: VLCBUYZMTZFEBP-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N3-cyclopropyl-N5-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: 1-benzyl-N3-cyclopropyl-N5-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• Synonyms: 1-benzyl-N-cyclopropyl-N'-[(1R)-1-(3-methoxyphenyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.838167
• LogD (pH = 7.4): 2.8381672
• Log P: 2.8381672
• Molar Refractivity: 125.8159 cm^3
• Polarizability: 48.062023 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -6.62
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 7