(4S,4aS,8aS)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol

• ChemBase ID: 653541
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3onc(c3)CC)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: CCc1noc(c1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H28N2O2/c1-2-17-14-18(25-22-17)15-23-13-12-21(24,16-8-4-3-5-9-16)19-10-6-7-11-20(19)23/h3-5,8-9,14,19-20,24H,2,6-7,10-13,15H2,1H3/t19-,20-,21+/m0/s1
• InChIKey: OCVCZNXKVMDZDK-PCCBWWKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S,4aS,8aS)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-phenyl-decahydroquinolin-4-ol
• IUPAC Traditional name: (4S,4aS,8aS)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4-phenyl-octahydroquinolin-4-ol
• Synonyms: (4S*,4aS*,8aS*)-1-[(3-ethyl-5-isoxazolyl)methyl]-4-phenyldecahydro-4-quinolinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.790867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3694276
• LogD (pH = 7.4): 2.0739784
• Log P: 3.3966603
• Molar Refractivity: 99.5231 cm^3
• Polarizability: 38.604343 Å^3
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -2.93
• Polar Surface Area: 49.5 Å^2
• Rotatable Bonds: 4