(4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 621393
• Molecular Formular: C22H27NO2
• Molecular Mass: 337.45528
• Monoisotopic Mass: 337.20417911
• SMILES: [C@]1([C@@H]2[C@@H](N(CC1)Cc1cc(O)ccc1)CCCC2)(c1ccccc1)O
• Canonical SMILES: Oc1cccc(c1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C22H27NO2/c24-19-10-6-7-17(15-19)16-23-14-13-22(25,18-8-2-1-3-9-18)20-11-4-5-12-21(20)23/h1-3,6-10,15,20-21,24-25H,4-5,11-14,16H2/t20-,21-,22+/m0/s1
• InChIKey: YCQZRAWEEAQPMJ-FDFHNCONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-[(3-hydroxyphenyl)methyl]-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-(3-hydroxybenzyl)-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.664555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7145569
• LogD (pH = 7.4): 2.2357142
• Log P: 3.4387512
• Molar Refractivity: 100.9661 cm^3
• Polarizability: 39.647762 Å^3
• Polar Surface Area: 43.7 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: 3.05
• LOG S: -2.68
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 3