[(1R,3S,3aS,6aR)-3-(2-chloro-4-fluorophenyl)-5-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 607325
• Molecular Formular: C19H20ClFN2O
• Molecular Mass: 346.8263032
• Monoisotopic Mass: 346.12481917
• SMILES: [C@H]12[C@H](N[C@H]([C@H]1CN(C2)c1ccccc1)CO)c1c(cc(cc1)F)Cl
• Canonical SMILES: OC[C@@H]1N[C@@H]([C@H]2[C@@H]1CN(C2)c1ccccc1)c1ccc(cc1Cl)F
• InChI: InChI=1S/C19H20ClFN2O/c20-17-8-12(21)6-7-14(17)19-16-10-23(13-4-2-1-3-5-13)9-15(16)18(11-24)22-19/h1-8,15-16,18-19,22,24H,9-11H2/t15-,16+,18-,19+/m0/s1
• InChIKey: UWKIAEFRIAPNHA-OGWHTMIXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3S,3aS,6aR)-3-(2-chloro-4-fluorophenyl)-5-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1R,3S,3aS,6aR)-3-(2-chloro-4-fluorophenyl)-5-phenyl-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: [(1R*,3S*,3aS*,6aR*)-3-(2-chloro-4-fluorophenyl)-5-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.0627449
• LogD (pH = 7.4): 1.42164
• Log P: 3.1717165
• Molar Refractivity: 94.0679 cm^3
• Polarizability: 36.17217 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.12
• LOG S: -3.39
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3