6-[(3-hydroxyazetidin-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 315179
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(c(=O)[nH]c(cc1)CN1CC(C1)O)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: OC1CN(C1)Cc1ccc(c(=O)[nH]1)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C20H23N3O3/c24-15-11-23(12-15)10-14-8-9-17(19(25)21-14)20(26)22-18-7-3-5-13-4-1-2-6-16(13)18/h1-2,4,6,8-9,15,18,24H,3,5,7,10-12H2,(H,21,25)(H,22,26)
• InChIKey: YMWDEKGGIMISBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3-hydroxyazetidin-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-[(3-hydroxyazetidin-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1H-pyridine-3-carboxamide
• Synonyms: 6-[(3-hydroxyazetidin-1-yl)methyl]-2-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.166163
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.45942616
• LogD (pH = 7.4): 0.7891215
• Log P: 0.79615384
• Molar Refractivity: 100.716 cm^3
• Polarizability: 37.927967 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.14
• LOG S: -3.21
• Polar Surface Area: 85.43 Å^2
• Rotatable Bonds: 4