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

• ChemBase ID: 436026
• Molecular Formular: C17H24ClN3O2
• Molecular Mass: 337.84436
• Monoisotopic Mass: 337.1557047
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cc3)Cl)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H24ClN3O2/c18-14-4-5-16(19-11-14)20-9-7-15-13(12-20)3-6-17(23)21(15)8-1-2-10-22/h4-5,11,13,15,22H,1-3,6-10,12H2/t13-,15+/m0/s1
• InChIKey: BWDIELBQCQKFFJ-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(5-chloropyridin-2-yl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(5-chloropyridin-2-yl)-1-(4-hydroxybutyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(5-chloropyridin-2-yl)-1-(4-hydroxybutyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4407966
• LogD (pH = 7.4): 1.4741616
• Log P: 1.4746052
• Molar Refractivity: 91.6127 cm^3
• Polarizability: 34.939777 Å^3
• Polar Surface Area: 56.67 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: 1.75
• LOG S: -3.16
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 5