2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 630838
• Molecular Formular: C23H30N2O2
• Molecular Mass: 366.4965
• Monoisotopic Mass: 366.23072821
• SMILES: c1(c([nH]cc(c1=O)C)CN1[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C23H30N2O2/c1-16-14-24-20(17(2)22(16)26)15-25-13-12-23(27,18-8-4-3-5-9-18)19-10-6-7-11-21(19)25/h3-5,8-9,14,19,21,27H,6-7,10-13,15H2,1-2H3,(H,24,26)/t19-,21-,23+/m0/s1
• InChIKey: NXKAFBXFDWYKFN-IEIRFRATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-3,5-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.512608
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3797745
• LogD (pH = 7.4): 2.1219792
• Log P: 3.294327
• Molar Refractivity: 109.8047 cm^3
• Polarizability: 42.326225 Å^3
• Polar Surface Area: 52.57 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: 2.89
• LOG S: -3.33
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3