N-(adamantan-1-yl)-6-{[benzyl(butyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 555651
• Molecular Formular: C28H37N3O2
• Molecular Mass: 447.61228
• Monoisotopic Mass: 447.28857744
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1ccccc1)CCCC)C(=O)NC12CC3CC(C2)CC(C1)C3
• Canonical SMILES: CCCCN(Cc1ccc(c(=O)[nH]1)C(=O)NC12CC3CC(C2)CC(C1)C3)Cc1ccccc1
• InChI: InChI=1S/C28H37N3O2/c1-2-3-11-31(18-20-7-5-4-6-8-20)19-24-9-10-25(26(32)29-24)27(33)30-28-15-21-12-22(16-28)14-23(13-21)17-28/h4-10,21-23H,2-3,11-19H2,1H3,(H,29,32)(H,30,33)
• InChIKey: QSDWUTZSBFCVKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(adamantan-1-yl)-6-{[benzyl(butyl)amino]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(adamantan-1-yl)-6-{[benzyl(butyl)amino]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-1-adamantyl-6-{[benzyl(butyl)amino]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.177852
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3514084
• LogD (pH = 7.4): 3.1235921
• Log P: 3.9239507
• Molar Refractivity: 134.0311 cm^3
• Polarizability: 51.395584 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.18
• LOG S: -6.13
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7