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

• ChemBase ID: 418680
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: N1(C(=O)c2ncc(nc2)O)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C16H18N6O2/c23-14-7-19-13(6-20-14)15(24)22-9-11-2-3-12(22)10-21(8-11)16-17-4-1-5-18-16/h1,4-7,11-12H,2-3,8-10H2,(H,20,23)/t11-,12+/m0/s1
• InChIKey: GKFWNOMBAFGJPO-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.692048
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.57405585
• LogD (pH = 7.4): 0.57403165
• Log P: 0.5762375
• Molar Refractivity: 87.5187 cm^3
• Polarizability: 32.4342 Å^3
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.03
• LOG S: -2.86
• Polar Surface Area: 95.34 Å^2
• Rotatable Bonds: 2