1-[(4aS,8aS)-7-acetyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(2,5-dimethylphenyl)ethan-1-one

• ChemBase ID: 549210
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: [C@@H]12[C@](CCN(C2)C(=O)C)(CCN(C(=O)Cc2c(ccc(c2)C)C)C1)O
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1CC[C@@]2([C@H](C1)CN(CC2)C(=O)C)O)C
• InChI: InChI=1S/C20H28N2O3/c1-14-4-5-15(2)17(10-14)11-19(24)22-9-7-20(25)6-8-21(16(3)23)12-18(20)13-22/h4-5,10,18,25H,6-9,11-13H2,1-3H3/t18-,20-/m0/s1
• InChIKey: BXGGWEATMSMLOG-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-decahydro-2,7-naphthyridin-2-yl]-2-(2,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(4aS,8aS)-7-acetyl-4a-hydroxy-hexahydro-1H-2,7-naphthyridin-2-yl]-2-(2,5-dimethylphenyl)ethanone
• Synonyms: (4aS*,8aS*)-2-acetyl-7-[(2,5-dimethylphenyl)acetyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.386925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.64787424
• LogD (pH = 7.4): 0.6478744
• Log P: 0.6478745
• Molar Refractivity: 97.5562 cm^3
• Polarizability: 37.536533 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.54
• LOG S: -3.03
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 2