2-[(4aS,8aR)-2-oxo-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-6-yl]pyridine-3-carbonitrile

• ChemBase ID: 575804
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1([C@H]2[C@H](CN(c3c(C#N)cccn3)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: N#Cc1cccnc1N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c23-15-18-7-4-12-24-22(18)25-13-11-20-19(16-25)8-9-21(27)26(20)14-10-17-5-2-1-3-6-17/h1-7,12,19-20H,8-11,13-14,16H2/t19-,20+/m0/s1
• InChIKey: VCBVRJROEFYGPQ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8516479
• LogD (pH = 7.4): 2.8525589
• Log P: 2.8525705
• Molar Refractivity: 106.0948 cm^3
• Polarizability: 40.16379 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: 3.05
• LOG S: -4.7
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4