1-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase ID: 704078
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: O=C(N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1)Cc1onc(c1)C
• InChI: InChI=1S/C21H26N2O3/c1-15-13-17(26-22-15)14-20(24)23-12-11-21(25,16-7-3-2-4-8-16)18-9-5-6-10-19(18)23/h2-4,7-8,13,18-19,25H,5-6,9-12,14H2,1H3/t18-,19-,21+/m0/s1
• InChIKey: HTIPZLDOKVYLIA-IRFCIJBXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7892275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0328805
• LogD (pH = 7.4): 2.0328853
• Log P: 2.0328856
• Molar Refractivity: 99.2767 cm^3
• Polarizability: 38.291214 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -3.98
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 3