(4aS,8aR)-6-(3-fluorobenzenesulfonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 677781
• 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)c1cc(F)ccc1
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)S(=O)(=O)c1cccc(c1)F
• InChI: InChI=1S/C17H23FN2O3S/c1-2-9-20-16-8-10-19(12-13(16)6-7-17(20)21)24(22,23)15-5-3-4-14(18)11-15/h3-5,11,13,16H,2,6-10,12H2,1H3/t13-,16+/m0/s1
• InChIKey: QLMJUDMSDSWAIL-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(3-fluorobenzenesulfonyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(3-fluorobenzenesulfonyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[(3-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: 35.33804 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: 3.14
• LOG S: -4.47
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3