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

• ChemBase ID: 334561
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: N1([C@H]2[C@H](CN(c3nccc(C#N)c3)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: N#Cc1ccnc(c1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c23-15-18-8-11-24-21(14-18)25-12-10-20-19(16-25)6-7-22(27)26(20)13-9-17-4-2-1-3-5-17/h1-5,8,11,14,19-20H,6-7,9-10,12-13,16H2/t19-,20+/m0/s1
• InChIKey: PTLGHDVCRIAFGV-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8523786
• LogD (pH = 7.4): 2.8525681
• Log P: 2.8525705
• Molar Refractivity: 106.0948 cm^3
• Polarizability: 40.16177 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: 2.77
• LOG S: -4.46
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 4