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

• ChemBase ID: 567835
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3nccnc3)CC2)CCC1=O)CC(C)C
• Canonical SMILES: CC(CN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cnccn1)C
• InChI: InChI=1S/C19H28N4O2/c1-14(2)12-23-17-7-10-22(13-15(17)3-5-19(23)25)18(24)6-4-16-11-20-8-9-21-16/h8-9,11,14-15,17H,3-7,10,12-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QVGOIUJGDMWUCY-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09589354
• LogD (pH = 7.4): -0.09588819
• Log P: -0.09588812
• Molar Refractivity: 94.9512 cm^3
• Polarizability: 37.127132 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.96
• LOG S: -2.53
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5