[(3aS,6aS)-2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 694980
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c12c(cnn1cc(cn2)CN1C[C@]2([C@@H](C1)CCC2)CO)c1ccccc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C21H24N4O/c26-15-21-8-4-7-18(21)13-24(14-21)11-16-9-22-20-19(10-23-25(20)12-16)17-5-2-1-3-6-17/h1-3,5-6,9-10,12,18,26H,4,7-8,11,13-15H2/t18-,21+/m1/s1
• InChIKey: ZIOMQIQIPDZGFO-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060606
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4518135
• LogD (pH = 7.4): 1.2922277
• Log P: 2.4554102
• Molar Refractivity: 112.9083 cm^3
• Polarizability: 40.62407 Å^3
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -1.61
• Polar Surface Area: 53.66 Å^2
• Rotatable Bonds: 4