(4aS,8aR)-6-[(2-ethylpyrimidin-5-yl)methyl]-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 580645
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1([C@H]2[C@H](CN(Cc3cnc(nc3)CC)CC2)CCC1=O)CCc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)CN1CC[C@@H]2[C@H](C1)CCC(=O)N2CCc1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-2-22-24-14-19(15-25-22)16-26-12-11-21-20(17-26)8-9-23(28)27(21)13-10-18-6-4-3-5-7-18/h3-7,14-15,20-21H,2,8-13,16-17H2,1H3/t20-,21+/m0/s1
• InChIKey: CDFKHIHGGLDQTD-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[(2-ethylpyrimidin-5-yl)methyl]-1-(2-phenylethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[(2-ethylpyrimidin-5-yl)methyl]-1-(2-phenylethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(2-ethylpyrimidin-5-yl)methyl]-1-(2-phenylethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.29654428
• LogD (pH = 7.4): 2.0638325
• Log P: 2.7228732
• Molar Refractivity: 112.2463 cm^3
• Polarizability: 43.276863 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.3
• LOG S: -3.92
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 6