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

• ChemBase ID: 650728
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1([C@H]2[C@H](CN(CC2)C/C=C/c2ccccc2)CCC1=O)CCc1nc[nH]c1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1c[nH]cn1)CCN(C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-22-9-8-19-16-25(12-4-7-18-5-2-1-3-6-18)13-11-21(19)26(22)14-10-20-15-23-17-24-20/h1-7,15,17,19,21H,8-14,16H2,(H,23,24)/b7-4+/t19-,21+/m0/s1
• InChIKey: ACGDUCMUJCEWDJ-ZJXRNUBLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.10183
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7729447
• LogD (pH = 7.4): 0.6939184
• Log P: 1.9743112
• Molar Refractivity: 109.0263 cm^3
• Polarizability: 41.795174 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.38
• LOG S: -3.89
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 6