(4S,4aS,8aS)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 335679
• Molecular Formular: C24H31NO3
• Molecular Mass: 381.50784
• Monoisotopic Mass: 381.23039386
• SMILES: [C@]1([C@@H]2[C@@H](N(CC1)Cc1ccc(cc1)OCCO)CCCC2)(c1ccccc1)O
• Canonical SMILES: OCCOc1ccc(cc1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C24H31NO3/c26-16-17-28-21-12-10-19(11-13-21)18-25-15-14-24(27,20-6-2-1-3-7-20)22-8-4-5-9-23(22)25/h1-3,6-7,10-13,22-23,26-27H,4-5,8-9,14-18H2/t22-,23-,24+/m0/s1
• InChIKey: ISNZJYDCUJJXDP-KMDXXIMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-[4-(2-hydroxyethoxy)benzyl]-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770191
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.08011404
• LogD (pH = 7.4): 1.452226
• Log P: 3.4324346
• Molar Refractivity: 111.7407 cm^3
• Polarizability: 44.00745 Å^3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.72
• LOG S: -3.3
• Polar Surface Area: 52.93 Å^2
• Rotatable Bonds: 6