1-[(4aR,8aS)-1-benzoyl-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one

• ChemBase ID: 725483
• Molecular Formular: C23H26N2O3
• Molecular Mass: 378.46414
• Monoisotopic Mass: 378.1943427
• SMILES: N1(C(=O)c2ccccc2)[C@@H]2[C@@H](CN(C(=O)COc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccccc1)COc1ccccc1
• InChI: InChI=1S/C23H26N2O3/c26-22(17-28-20-11-5-2-6-12-20)24-15-13-21-19(16-24)10-7-14-25(21)23(27)18-8-3-1-4-9-18/h1-6,8-9,11-12,19,21H,7,10,13-17H2/t19-,21+/m1/s1
• InChIKey: BZWLSUQPLCYFPM-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-benzoyl-decahydro-1,6-naphthyridin-6-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-benzoyl-octahydro-1,6-naphthyridin-6-yl]-2-phenoxyethanone
• Synonyms: (4aR*,8aS*)-1-benzoyl-6-(phenoxyacetyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.583088
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4922013
• LogD (pH = 7.4): 2.4922016
• Log P: 2.4922016
• Molar Refractivity: 107.9 cm^3
• Polarizability: 41.59703 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.68
• LOG S: -3.68
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4