[(3aS,6aS)-2-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 731810
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: c1(nc(c(o1)C)CN1C[C@]2([C@@H](C1)CCC2)CO)c1c(Cl)cccc1
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)Cc1nc(oc1C)c1ccccc1Cl
• InChI: InChI=1S/C19H23ClN2O2/c1-13-17(21-18(24-13)15-6-2-3-7-16(15)20)10-22-9-14-5-4-8-19(14,11-22)12-23/h2-3,6-7,14,23H,4-5,8-12H2,1H3/t14-,19+/m1/s1
• InChIKey: LHYQGOQRCTYUAL-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3aS,6aS)-2-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-octahydrocyclopenta[c]pyrrol-3a-yl]methanol
• IUPAC Traditional name: [(3aS,6aS)-2-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
• Synonyms: [(3aS*,6aS*)-2-{[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}hexahydrocyclopenta[c]pyrrol-3a(1H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060604
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33839473
• LogD (pH = 7.4): 2.1125238
• Log P: 2.9801977
• Molar Refractivity: 105.2998 cm^3
• Polarizability: 37.490185 Å^3
• Polar Surface Area: 49.5 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: 2.72
• LOG S: -3.04
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4