(1S,6R)-9-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 464405
• Molecular Formular: C14H17N5O
• Molecular Mass: 271.31768
• Monoisotopic Mass: 271.14331019
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)c1cc2n(cc1)cnn2
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)c1ccn2c(c1)nnc2
• InChI: InChI=1S/C14H17N5O/c20-14(10-4-6-18-9-16-17-13(18)7-10)19-11-1-2-12(19)8-15-5-3-11/h4,6-7,9,11-12,15H,1-3,5,8H2/t11-,12+/m1/s1
• InChIKey: LIYHEJMZPIUOCQ-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-{[1,2,4]triazolo[4,3-a]pyridine-7-carbonyl}-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: 7-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl][1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.7808964
• LogD (pH = 7.4): -2.1831264
• Log P: -0.8535468
• Molar Refractivity: 77.5266 cm^3
• Polarizability: 28.22108 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.83
• LOG S: -1.78
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 1