2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

• ChemBase ID: 709847
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: [C@]1([C@@H]2[C@@H](N(CC(=O)Nc3cn(nc3)C)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-24-14-17(13-22-24)23-20(26)15-25-12-11-21(27,16-7-3-2-4-8-16)18-9-5-6-10-19(18)25/h2-4,7-8,13-14,18-19,27H,5-6,9-12,15H2,1H3,(H,23,26)/t18-,19-,21+/m0/s1
• InChIKey: KCUZTDFXQJWKHR-IRFCIJBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide
• IUPAC Traditional name: 2-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]-N-(1-methylpyrazol-4-yl)acetamide
• Synonyms: 2-[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]-N-(1-methyl-1H-pyrazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.433336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20571089
• LogD (pH = 7.4): 1.4736631
• Log P: 1.8958799
• Molar Refractivity: 117.6379 cm^3
• Polarizability: 40.630253 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.98
• LOG S: -3.58
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 4