(2S)-2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-3-phenylpropanamide

• ChemBase ID: 841202
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: N1(C(=O)c2c(C1)nccc2)[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](N1Cc2c(C1=O)cccn2)Cc1ccccc1
• InChI: InChI=1S/C16H15N3O2/c17-15(20)14(9-11-5-2-1-3-6-11)19-10-13-12(16(19)21)7-4-8-18-13/h1-8,14H,9-10H2,(H2,17,20)/t14-/m0/s1
• InChIKey: YZJZOVPAMIPQCV-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}-3-phenylpropanamide
• Synonyms: (2S)-2-(5-oxo-5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.925383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7818162
• LogD (pH = 7.4): 0.78238887
• Log P: 0.7823963
• Molar Refractivity: 77.825 cm^3
• Polarizability: 29.703995 Å^3
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.55
• LOG S: -1.72
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 4