6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 574837
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(c2ncc(C(=O)NCc3onc(c3)CCC)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H24N4O2/c1-2-3-15-9-17(25-22-15)11-21-19(24)14-5-7-18(20-10-14)23-12-13-4-6-16(23)8-13/h5,7,9-10,13,16H,2-4,6,8,11-12H2,1H3,(H,21,24)/t13-,16-/m0/s1
• InChIKey: OAUNHMAMLVDGDT-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(3-propyl-1,2-oxazol-5-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[(3-propyl-5-isoxazolyl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.267019
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5368202
• LogD (pH = 7.4): 2.6183062
• Log P: 2.6194587
• Molar Refractivity: 96.922 cm^3
• Polarizability: 35.8722 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.04
• LOG S: -4.28
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 4