(4S,4aS,8aS)-1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 840004
• Molecular Formular: C22H25ClFNO
• Molecular Mass: 373.8914032
• Monoisotopic Mass: 373.16087033
• SMILES: N1(Cc2c(F)cccc2Cl)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: Fc1cccc(c1CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cl
• InChI: InChI=1S/C22H25ClFNO/c23-19-10-6-11-20(24)17(19)15-25-14-13-22(26,16-7-2-1-3-8-16)18-9-4-5-12-21(18)25/h1-3,6-8,10-11,18,21,26H,4-5,9,12-15H2/t18-,21-,22+/m0/s1
• InChIKey: JYUOMKLASDVUOJ-YUXAGFNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-[(2-chloro-6-fluorophenyl)methyl]-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-(2-chloro-6-fluorobenzyl)-4-phenyldecahydroquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790865
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.496858
• LogD (pH = 7.4): 4.2669573
• Log P: 5.026954
• Molar Refractivity: 104.0064 cm^3
• Polarizability: 40.537613 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.99
• LOG S: -4.33
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3