5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridine-2-carbonitrile

• ChemBase ID: 404756
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cnc(C#N)cc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H22N4O2/c20-8-16-6-4-14(9-21-16)18(24)22-11-15-5-7-17(12-22)23(19(15)25)10-13-2-1-3-13/h4,6,9,13,15,17H,1-3,5,7,10-12H2/t15-,17+/m0/s1
• InChIKey: SLLFFKUAHIXBEU-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridine-2-carbonitrile
• IUPAC Traditional name: 5-[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridine-2-carbonitrile
• Synonyms: 5-{[(1S*,5R*)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-pyridinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.278327
• LogD (pH = 7.4): 1.2783281
• Log P: 1.2783281
• Molar Refractivity: 92.2102 cm^3
• Polarizability: 35.247044 Å^3
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.45
• LOG S: -2.32
• Polar Surface Area: 77.3 Å^2
• Rotatable Bonds: 3