(1S,5R)-6-(5-methylpyrazine-2-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 729038
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)c2ncc(nc2)C)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: Cc1ncc(nc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-17-12-24-21(13-23-17)22(27)26-15-19-9-10-20(26)16-25(14-19)11-5-8-18-6-3-2-4-7-18/h2-4,6-7,12-13,19-20H,5,8-11,14-16H2,1H3/t19-,20+/m0/s1
• InChIKey: NIMHDRMKSOMMOJ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(5-methylpyrazine-2-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(5-methylpyrazine-2-carbonyl)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(5-methylpyrazin-2-yl)carbonyl]-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.04
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.55

JChem

• Molar Refractivity: 106.6756 cm^3
• Polarizability: 41.146008 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.91757596
• LogD (pH = 7.4): 0.7210252
• Log P: 2.2280226