N3-cyclopentyl-N5-(2,2-dimethyloxan-4-yl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 766122
• Molecular Formular: C24H37N3O4
• Molecular Mass: 431.56828
• Monoisotopic Mass: 431.27840668
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CCC(C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CC(CCn1cc(C(=O)NC2CCOC(C2)(C)C)c(=O)c(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C24H37N3O4/c1-16(2)9-11-27-14-19(22(29)25-17-7-5-6-8-17)21(28)20(15-27)23(30)26-18-10-12-31-24(3,4)13-18/h14-18H,5-13H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: WEEUBBIOECPTNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-cyclopentyl-N5-(2,2-dimethyloxan-4-yl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-cyclopentyl-N5-(2,2-dimethyloxan-4-yl)-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-cyclopentyl-N'-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.944356
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2887096
• LogD (pH = 7.4): 2.2887104
• Log P: 2.2887104
• Molar Refractivity: 120.8654 cm^3
• Polarizability: 46.59631 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.45
• LOG S: -6.88
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 6