(4aS,8aR)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 458407
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cn(nc3)C)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cnn(c1)C)C
• InChI: InChI=1S/C19H30N4O2/c1-14(2)11-23-17-8-9-22(13-16(17)5-7-19(23)25)18(24)6-4-15-10-20-21(3)12-15/h10,12,14,16-17H,4-9,11,13H2,1-3H3/t16-,17+/m0/s1
• InChIKey: ARQUKHHUGLZMKY-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1-(2-methylpropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-methylpropyl)-6-[3-(1-methylpyrazol-4-yl)propanoyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-isobutyl-6-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.89329666
• LogD (pH = 7.4): 0.89339954
• Log P: 0.89340085
• Molar Refractivity: 108.5922 cm^3
• Polarizability: 37.489532 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -2.93
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 5