5-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyrazin-2-ol

• ChemBase ID: 731425
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O2/c24-18-9-20-17(8-21-18)19(25)23-12-15-6-7-16(23)13-22(11-15)10-14-4-2-1-3-5-14/h1-5,8-9,15-16H,6-7,10-13H2,(H,21,24)/t15-,16+/m0/s1
• InChIKey: ZHYDNVRLEJGYEP-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.713384
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1426662
• LogD (pH = 7.4): 0.61970377
• Log P: 1.4812175
• Molar Refractivity: 95.0225 cm^3
• Polarizability: 36.382908 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -2.28
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 3