(4aS,8aR)-6-(1-ethyl-1H-pyrazole-5-carbonyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 844056
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCCO)CC2)n(ncc1)CC
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccnn1CC
• InChI: InChI=1S/C18H28N4O3/c1-2-22-16(7-9-19-22)18(25)20-11-8-15-14(13-20)5-6-17(24)21(15)10-3-4-12-23/h7,9,14-15,23H,2-6,8,10-13H2,1H3/t14-,15+/m0/s1
• InChIKey: KJUAECHISUDYBD-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6116214
• LogD (pH = 7.4): -0.6116071
• Log P: -0.6116069
• Molar Refractivity: 106.624 cm^3
• Polarizability: 36.09765 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.3
• LOG S: -1.94
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6