(4aS,8aR)-6-(4-chloro-3-fluorobenzoyl)-1-(4-hydroxybutyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 846278
• Molecular Formular: C19H24ClFN2O3
• Molecular Mass: 382.8568632
• Monoisotopic Mass: 382.14594854
• SMILES: N1(C(=O)c2cc(c(cc2)Cl)F)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(c(c1)F)Cl
• InChI: InChI=1S/C19H24ClFN2O3/c20-15-5-3-13(11-16(15)21)19(26)22-9-7-17-14(12-22)4-6-18(25)23(17)8-1-2-10-24/h3,5,11,14,17,24H,1-2,4,6-10,12H2/t14-,17+/m0/s1
• InChIKey: UEIGEWQVURHOLA-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.43047
• LogD (pH = 7.4): 1.4304706
• Log P: 1.4304706
• Molar Refractivity: 98.1157 cm^3
• Polarizability: 37.296673 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: 1.55
• LOG S: -3.31
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5