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

• ChemBase ID: 727849
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: N1(C(=O)c2c(C1)nccc2)[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1N1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C13H15N3O2/c17-12-11(5-1-2-6-15-12)16-8-10-9(13(16)18)4-3-7-14-10/h3-4,7,11H,1-2,5-6,8H2,(H,15,17)/t11-/m0/s1
• InChIKey: ZGHZTHHQTKKISW-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.420658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15727614
• LogD (pH = 7.4): -0.1567035
• Log P: -0.15669581
• Molar Refractivity: 65.4961 cm^3
• Polarizability: 24.935452 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.08
• LOG S: -2.37
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 1