2-(4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}piperazin-1-yl)pyrazine

• ChemBase ID: 505919
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: N1(c2nccnc2)CCN(CC[C@H]2[C@H]3C=C[C@H](C3)C2)CC1
• Canonical SMILES: C([C@@H]1C[C@H]2C[C@@H]1C=C2)CN1CCN(CC1)c1nccnc1
• InChI: InChI=1S/C17H24N4/c1-2-15-11-14(1)12-16(15)3-6-20-7-9-21(10-8-20)17-13-18-4-5-19-17/h1-2,4-5,13-16H,3,6-12H2/t14-,15+,16-/m1/s1
• InChIKey: MNNMJTXQFLAPPH-OWCLPIDISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}piperazin-1-yl)pyrazine
• IUPAC Traditional name: 2-(4-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}piperazin-1-yl)pyrazine
• Synonyms: 2-(4-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-1-piperazinyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.85087615
• LogD (pH = 7.4): 0.9205589
• Log P: 1.8722421
• Molar Refractivity: 86.77 cm^3
• Polarizability: 32.7191 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.26
• LOG S: -2.66
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4