(4aR,8aR)-2-(3-fluoropyridin-2-yl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 618207
• Molecular Formular: C14H20FN3O3S
• Molecular Mass: 329.3903032
• Monoisotopic Mass: 329.12094074
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(c3ncccc3F)C2)(CC1)O)C
• Canonical SMILES: Fc1cccnc1N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C14H20FN3O3S/c1-22(20,21)18-8-5-14(19)4-7-17(9-11(14)10-18)13-12(15)3-2-6-16-13/h2-3,6,11,19H,4-5,7-10H2,1H3/t11-,14-/m1/s1
• InChIKey: HLLZBGDUEMCXLN-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-(3-fluoropyridin-2-yl)-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-(3-fluoropyridin-2-yl)-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-(3-fluoropyridin-2-yl)-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383796
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.55149335
• LogD (pH = 7.4): -0.5347741
• Log P: -0.5345564
• Molar Refractivity: 80.9532 cm^3
• Polarizability: 31.417639 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.65
• LOG S: -2.16
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 1