1-[(4aR,8aR)-4a-hydroxy-7-{[4-(3-methylphenyl)phenyl]methyl}-decahydro-2,7-naphthyridin-2-yl]ethan-1-one

• ChemBase ID: 630277
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: [C@H]12[C@](CCN(C1)C(=O)C)(CCN(C2)Cc1ccc(c2cc(ccc2)C)cc1)O
• Canonical SMILES: Cc1cccc(c1)c1ccc(cc1)CN1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O
• InChI: InChI=1S/C24H30N2O2/c1-18-4-3-5-22(14-18)21-8-6-20(7-9-21)15-25-12-10-24(28)11-13-26(19(2)27)17-23(24)16-25/h3-9,14,23,28H,10-13,15-17H2,1-2H3/t23-,24-/m1/s1
• InChIKey: SSLKALCBTNICIJ-DNQXCXABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-4a-hydroxy-7-{[4-(3-methylphenyl)phenyl]methyl}-decahydro-2,7-naphthyridin-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-4a-hydroxy-7-{[4-(3-methylphenyl)phenyl]methyl}-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
• Synonyms: (4aR*,8aR*)-2-acetyl-7-[(3'-methylbiphenyl-4-yl)methyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.0925969
• Log P: 2.4449174
• Molar Refractivity: 113.2707 cm^3
• Polarizability: 45.236755 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.388579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.60282636

供应商提供(Chembridge)

• Log P: 2.83
• LOG S: -4.38
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1