2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 631287
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: c1(N2[C@H]3CC(=O)N(C[C@@H]2CC3)C)c(cc2c(n1)CCC2)C(=O)N
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C17H22N4O2/c1-20-9-12-6-5-11(8-15(20)22)21(12)17-13(16(18)23)7-10-3-2-4-14(10)19-17/h7,11-12H,2-6,8-9H2,1H3,(H2,18,23)/t11-,12+/m1/s1
• InChIKey: FRCIWHSKCJUDPV-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.043613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34655145
• LogD (pH = 7.4): 0.8852884
• Log P: 0.8995288
• Molar Refractivity: 87.491 cm^3
• Polarizability: 32.560455 Å^3
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.52
• LOG S: -1.94
• Polar Surface Area: 79.53 Å^2
• Rotatable Bonds: 2