N3-[2-(adamantan-1-yl)propan-2-yl]-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 353902
• Molecular Formular: C28H43N3O4
• Molecular Mass: 485.65872
• Monoisotopic Mass: 485.32535687
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)NC(C12CC3CC(C1)CC(C2)C3)(C)C
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NC(C12CC3CC(C2)CC(C1)C3)(C)C
• InChI: InChI=1S/C28H43N3O4/c1-18(2)6-8-31-16-22(25(33)29-7-9-35-5)24(32)23(17-31)26(34)30-27(3,4)28-13-19-10-20(14-28)12-21(11-19)15-28/h16-21H,6-15H2,1-5H3,(H,29,33)(H,30,34)
• InChIKey: GATNECYFWFDNID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[2-(adamantan-1-yl)propan-2-yl]-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-[2-(adamantan-1-yl)propan-2-yl]-N5-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-[1-(1-adamantyl)-1-methylethyl]-N'-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.927374
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.3517356
• LogD (pH = 7.4): 3.3517365
• Log P: 3.3517365
• Molar Refractivity: 137.2047 cm^3
• Polarizability: 53.226257 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.36
• LOG S: -6.14
• Polar Surface Area: 89.43 Å^2
• Rotatable Bonds: 8