5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 610965
• Molecular Formular: C28H35N3O4
• Molecular Mass: 477.5952
• Monoisotopic Mass: 477.26275662
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(=O)c(cn(c1)CCOC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C28H35N3O4/c1-35-14-13-30-17-23(25(32)24(18-30)27(34)31-16-20-9-10-22(31)15-20)26(33)29-19-28(11-5-6-12-28)21-7-3-2-4-8-21/h2-4,7-8,17-18,20,22H,5-6,9-16,19H2,1H3,(H,29,33)
• InChIKey: FIJZBXTZLSNIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]pyridine-3-carboxamide
• Synonyms: 5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-(2-methoxyethyl)-4-oxo-N-[(1-phenylcyclopentyl)methyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 2.8245447
• LogD (pH = 7.4): 2.8245459
• Log P: 2.8245459
• Molar Refractivity: 134.627 cm^3
• Polarizability: 51.767776 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.345545
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: 1.41
• LOG S: -6.24
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1