(2R,3R,6R)-3-(4-fluorophenyl)-5-methanesulfonyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 721287
• Molecular Formular: C16H21FN2O2S
• Molecular Mass: 324.4135432
• Monoisotopic Mass: 324.13077714
• SMILES: N1(S(=O)(=O)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H21FN2O2S/c1-22(20,21)19-10-14(11-2-4-13(17)5-3-11)16-15(19)12-6-8-18(16)9-7-12/h2-5,12,14-16H,6-10H2,1H3/t14-,15+,16+/m0/s1
• InChIKey: CEYBQWJKJUEZHE-ARFHVFGLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-fluorophenyl)-5-methanesulfonyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-fluorophenyl)-5-methanesulfonyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-(methylsulfonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0872271
• LogD (pH = 7.4): 0.5843716
• Log P: 0.99178296
• Molar Refractivity: 83.125 cm^3
• Polarizability: 33.08339 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -2.57
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1