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

• ChemBase ID: 660405
• Molecular Formular: C18H24FN3O2
• Molecular Mass: 333.4004632
• Monoisotopic Mass: 333.18525524
• SMILES: C(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCCN)CC1)c1c(F)cccc1
• Canonical SMILES: NCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccccc1F
• InChI: InChI=1S/C18H24FN3O2/c19-15-5-2-1-4-14(15)18(24)21-11-8-16-13(12-21)6-7-17(23)22(16)10-3-9-20/h1-2,4-5,13,16H,3,6-12,20H2/t13-,16+/m0/s1
• InChIKey: ODVUADQSOIJJCA-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8063383
• LogD (pH = 7.4): -2.0820284
• Log P: 0.20218141
• Molar Refractivity: 90.3238 cm^3
• Polarizability: 34.384792 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.2
• LOG S: -2.77
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 4