2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carbonitrile

• ChemBase ID: 517447
• Molecular Formular: C21H24N4OS
• Molecular Mass: 380.50646
• Monoisotopic Mass: 380.16708241
• SMILES: N1([C@H]2[C@H](CN(c3c(C#N)ccc(n3)C)CC2)CCC1=O)CCc1sccc1
• Canonical SMILES: N#Cc1ccc(nc1N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1cccs1)C
• InChI: InChI=1S/C21H24N4OS/c1-15-4-5-16(13-22)21(23-15)24-10-9-19-17(14-24)6-7-20(26)25(19)11-8-18-3-2-12-27-18/h2-5,12,17,19H,6-11,14H2,1H3/t17-,19+/m0/s1
• InChIKey: QCSTWTRLOPWOMZ-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-decahydro-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(4aS,8aR)-2-oxo-1-[2-(thiophen-2-yl)ethyl]-hexahydro-3H-1,6-naphthyridin-6-yl]-6-methylpyridine-3-carbonitrile
• Synonyms: 6-methyl-2-[(4aS*,8aR*)-2-oxo-1-[2-(2-thienyl)ethyl]octahydro-1,6-naphthyridin-6(2H)-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8919826
• LogD (pH = 7.4): 2.896761
• Log P: 2.8968222
• Molar Refractivity: 107.6866 cm^3
• Polarizability: 40.584866 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -4.96
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4