(4S,4aS,8aS)-1-(2,6-difluorobenzoyl)-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 650896
• Molecular Formular: C22H23F2NO2
• Molecular Mass: 371.4203264
• Monoisotopic Mass: 371.16968542
• SMILES: C(=O)(N1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)F
• InChI: InChI=1S/C22H23F2NO2/c23-17-10-6-11-18(24)20(17)21(26)25-14-13-22(27,15-7-2-1-3-8-15)16-9-4-5-12-19(16)25/h1-3,6-8,10-11,16,19,27H,4-5,9,12-14H2/t16-,19-,22+/m0/s1
• InChIKey: WWIGOASDLGSDAA-XWFZLUIHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-(2,6-difluorobenzoyl)-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-(2,6-difluorobenzoyl)-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-(2,6-difluorobenzoyl)-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9222074
• LogD (pH = 7.4): 3.922207
• Log P: 3.9222074
• Molar Refractivity: 99.7471 cm^3
• Polarizability: 37.83065 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.62
• LOG S: -4.14
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2