[(3aS,6aS)-2-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-octahydrocyclopenta[c]pyrrol-3a-yl]methanol

• ChemBase ID: 658882
• Molecular Formular: C18H20FN3O2
• Molecular Mass: 329.3687032
• Monoisotopic Mass: 329.15395512
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)CCC3)CO)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: OC[C@]12CCC[C@@H]2CN(C1)C(=O)c1[nH]nc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O2/c19-14-5-3-12(4-6-14)15-8-16(21-20-15)17(24)22-9-13-2-1-7-18(13,10-22)11-23/h3-6,8,13,23H,1-2,7,9-11H2,(H,20,21)/t13-,18+/m1/s1
• InChIKey: BBFIRFGGMRMMKX-ACJLOTCBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.403066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8849434
• LogD (pH = 7.4): 1.8808306
• Log P: 1.8850166
• Molar Refractivity: 88.9311 cm^3
• Polarizability: 34.480167 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.37
• LOG S: -1.92
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3