1-[(4aR,8aS)-1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase ID: 359416
• Molecular Formular: C24H32N4O3
• Molecular Mass: 424.53588
• Monoisotopic Mass: 424.2474409
• SMILES: c1(C(=O)N2[C@@H]3[C@@H](CN(C(=O)CCOc4ccccc4)CC3)CCC2)n(nc(c1)CC)C
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)CCOc1ccccc1)C
• InChI: InChI=1S/C24H32N4O3/c1-3-19-16-22(26(2)25-19)24(30)28-13-7-8-18-17-27(14-11-21(18)28)23(29)12-15-31-20-9-5-4-6-10-20/h4-6,9-10,16,18,21H,3,7-8,11-15,17H2,1-2H3/t18-,21+/m1/s1
• InChIKey: MOKROHPLXLIHNG-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(5-ethyl-2-methylpyrazole-3-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• Synonyms: (4aR*,8aS*)-1-[(3-ethyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9088876
• LogD (pH = 7.4): 1.9089804
• Log P: 1.9089816
• Molar Refractivity: 130.5987 cm^3
• Polarizability: 45.63145 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.33
• LOG S: -4.85
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5