1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 786460
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: N1(C(=O)Cc2cnccc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C22H26N2O2/c25-21(15-17-7-6-13-23-16-17)24-14-12-22(26,18-8-2-1-3-9-18)19-10-4-5-11-20(19)24/h1-3,6-9,13,16,19-20,26H,4-5,10-12,14-15H2/t19-,20-,22+/m0/s1
• InChIKey: FTIIYIQZEFNUPR-JAXLGGSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: (4S*,4aS*,8aS*)-4-phenyl-1-(3-pyridinylacetyl)decahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7892275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3182623
• LogD (pH = 7.4): 2.3981493
• Log P: 2.3992963
• Molar Refractivity: 101.2088 cm^3
• Polarizability: 39.646393 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -2.81
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3