6-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyrazine-2-carboxamide

• ChemBase ID: 773862
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 347.19573969
• SMILES: N1([C@H]2[C@H](CN(c3nc(C(=O)N)cnc3)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C17H25N5O3/c1-25-8-2-6-22-14-5-7-21(11-12(14)3-4-16(22)23)15-10-19-9-13(20-15)17(18)24/h9-10,12,14H,2-8,11H2,1H3,(H2,18,24)/t12-,14+/m0/s1
• InChIKey: SWVBYLPXSPXZOE-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-decahydro-1,6-naphthyridin-6-yl]pyrazine-2-carboxamide
• IUPAC Traditional name: 6-[(4aS,8aR)-1-(3-methoxypropyl)-2-oxo-hexahydro-3H-1,6-naphthyridin-6-yl]pyrazine-2-carboxamide
• Synonyms: 6-[(4aS*,8aR*)-1-(3-methoxypropyl)-2-oxooctahydro-1,6-naphthyridin-6(2H)-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1965275
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.98485875
• LogD (pH = 7.4): -0.9848569
• Log P: -0.9848575
• Molar Refractivity: 93.464 cm^3
• Polarizability: 35.131596 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.54
• LOG S: -2.19
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6