N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 534686
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: N[C@@H]1[C@H](Cc2c1cccc2)NC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C17H19N3O2/c1-9-7-13(16(21)19-10(9)2)17(22)20-14-8-11-5-3-4-6-12(11)15(14)18/h3-7,14-15H,8,18H2,1-2H3,(H,19,21)(H,20,22)/t14-,15-/m0/s1
• InChIKey: PHWCGIALPVFEFS-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.005558
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.263368
• LogD (pH = 7.4): -0.780631
• Log P: 0.5531844
• Molar Refractivity: 86.152 cm^3
• Polarizability: 32.58139 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.48
• LOG S: -1.78
• Polar Surface Area: 87.98 Å^2
• Rotatable Bonds: 2