(4aS,8aR)-1-(4-hydroxybutyl)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 831425
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1([C@H]2[C@H](CN(CC2)C/C=C/c2ccccc2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H30N2O2/c24-16-5-4-14-23-20-12-15-22(17-19(20)10-11-21(23)25)13-6-9-18-7-2-1-3-8-18/h1-3,6-9,19-20,24H,4-5,10-17H2/b9-6+/t19-,20+/m0/s1
• InChIKey: IEOXLQSDAODYNK-XCBOUCJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(4-hydroxybutyl)-6-[(2E)-3-phenylprop-2-en-1-yl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(4-hydroxybutyl)-6-[(2E)-3-phenylprop-2-en-1-yl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(4-hydroxybutyl)-6-[(2E)-3-phenylprop-2-en-1-yl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0211934
• LogD (pH = 7.4): 0.7086564
• Log P: 1.9370439
• Molar Refractivity: 103.084 cm^3
• Polarizability: 39.68957 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.46
• LOG S: -3.8
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 7