(4aS,8aR)-6-(4-fluorobenzenesulfonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 865885
• Molecular Formular: C17H23FN2O3S
• Molecular Mass: 354.4395232
• Monoisotopic Mass: 354.14134183
• SMILES: S(=O)(=O)(N1C[C@H]2[C@H](N(C(=O)CC2)CCC)CC1)c1ccc(cc1)F
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O3S/c1-2-10-20-16-9-11-19(12-13(16)3-8-17(20)21)24(22,23)15-6-4-14(18)5-7-15/h4-7,13,16H,2-3,8-12H2,1H3/t13-,16+/m0/s1
• InChIKey: KIFKIOWPAYEQCX-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(4-fluorobenzenesulfonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(4-fluorobenzenesulfonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(4-fluorophenyl)sulfonyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5739259
• LogD (pH = 7.4): 1.5739263
• Log P: 1.5739263
• Molar Refractivity: 89.8607 cm^3
• Polarizability: 35.33729 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.03
• LOG S: -4.37
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3