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

• ChemBase ID: 435757
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1([C@H]2[C@H](CN(C(=O)/C=C/c3ccccc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C21H28N2O3/c24-15-5-4-13-23-19-12-14-22(16-18(19)9-11-21(23)26)20(25)10-8-17-6-2-1-3-7-17/h1-3,6-8,10,18-19,24H,4-5,9,11-16H2/b10-8+/t18-,19+/m0/s1
• InChIKey: GNVIIVAEKPCLOX-VKJZPDJHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1889801
• LogD (pH = 7.4): 1.1889814
• Log P: 1.1889815
• Molar Refractivity: 102.8402 cm^3
• Polarizability: 39.36103 Å^3
• Polar Surface Area: 60.85 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: 1.72
• LOG S: -3.27
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6