(4aS,8aR)-6-(5-hydroxypyrazine-2-carbonyl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 459890
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3ncc(nc3)O)CC2)CCC1=O)CCCSC
• Canonical SMILES: CSCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C17H24N4O3S/c1-25-8-2-6-21-14-5-7-20(11-12(14)3-4-16(21)23)17(24)13-9-19-15(22)10-18-13/h9-10,12,14H,2-8,11H2,1H3,(H,19,22)/t12-,14+/m0/s1
• InChIKey: OIGOXJXUVVSTLS-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(5-hydroxypyrazine-2-carbonyl)-1-[3-(methylsulfanyl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(5-hydroxypyrazine-2-carbonyl)-1-[3-(methylsulfanyl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(5-hydroxypyrazin-2-yl)carbonyl]-1-[3-(methylthio)propyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6958885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.04610986
• LogD (pH = 7.4): 0.043977994
• Log P: 0.046137556
• Molar Refractivity: 96.7381 cm^3
• Polarizability: 36.958805 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.26
• LOG S: -2.94
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 5