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

• ChemBase ID: 691163
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: N1(C(=O)c2c(C1)nccc2)[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@H](N1Cc2c(C1=O)cccn2)C(=O)N)C
• InChI: InChI=1S/C13H17N3O2/c1-3-8(2)11(12(14)17)16-7-10-9(13(16)18)5-4-6-15-10/h4-6,8,11H,3,7H2,1-2H3,(H2,14,17)/t8-,11-/m0/s1
• InChIKey: GEBWNVMXHKOXRF-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.926223
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45755365
• LogD (pH = 7.4): 0.4581264
• Log P: 0.45813382
• Molar Refractivity: 66.8026 cm^3
• Polarizability: 25.653082 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: 0.59
• LOG S: -1.51
• Polar Surface Area: 76.29 Å^2
• Rotatable Bonds: 4