(4aS,8aR)-1-(4-hydroxybutyl)-6-(5-methylthiophene-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 775011
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: N1(C(=O)c2sc(cc2)C)C[C@H]2[C@H](N(C(=O)CC2)CCCCO)CC1
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C18H26N2O3S/c1-13-4-6-16(24-13)18(23)19-10-8-15-14(12-19)5-7-17(22)20(15)9-2-3-11-21/h4,6,14-15,21H,2-3,5,7-12H2,1H3/t14-,15+/m0/s1
• InChIKey: RQLHFKVIWUYYSU-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2424656
• LogD (pH = 7.4): 1.2424661
• Log P: 1.2424661
• Molar Refractivity: 95.0407 cm^3
• Polarizability: 36.10676 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.2
• LOG S: -2.78
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5