N-[(1S,3R)-3-aminocyclopentyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 665828
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N)CC2)cc(=O)[nH]c(c1)CC
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N[C@H]1CC[C@H](C1)N
• InChI: InChI=1S/C13H19N3O2/c1-2-10-5-8(6-12(17)15-10)13(18)16-11-4-3-9(14)7-11/h5-6,9,11H,2-4,7,14H2,1H3,(H,15,17)(H,16,18)/t9-,11+/m1/s1
• InChIKey: HUQYJWJEPDFVSK-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,3R)-3-aminocyclopentyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: N-[(1S,3R)-3-aminocyclopentyl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• Synonyms: N-[(1S*,3R*)-3-aminocyclopentyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.98615
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.6370087
• LogD (pH = 7.4): -3.0833058
• Log P: -0.9575772
• Molar Refractivity: 70.8031 cm^3
• Polarizability: 26.685081 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.84
• LOG S: -1.61
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 3