4-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile

• ChemBase ID: 420441
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: N1(C(=O)c2ccc(C#N)cc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C19H19N5O/c20-9-14-1-4-16(5-2-14)19(25)24-12-15-3-6-17(24)13-23(11-15)18-10-21-7-8-22-18/h1-2,4-5,7-8,10,15,17H,3,6,11-13H2/t15-,17+/m0/s1
• InChIKey: SUJFTLOWXJSMPM-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzonitrile
• Synonyms: 4-{[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.5946636
• LogD (pH = 7.4): 1.5947716
• Log P: 1.594773
• Molar Refractivity: 95.0211 cm^3
• Polarizability: 35.37026 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.67
• LOG S: -2.47
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 2