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

• ChemBase ID: 561720
• Molecular Formular: C17H23FN2O2S
• Molecular Mass: 338.4401232
• Monoisotopic Mass: 338.14642721
• SMILES: N1(S(=O)(=O)CC)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C17H23FN2O2S/c1-2-23(21,22)20-11-15(12-3-5-14(18)6-4-12)17-16(20)13-7-9-19(17)10-8-13/h3-6,13,15-17H,2,7-11H2,1H3/t15-,16+,17+/m0/s1
• InChIKey: QCHHJJXXQQUGNB-GVDBMIGSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5339069
• LogD (pH = 7.4): 1.1209834
• Log P: 1.5007801
• Molar Refractivity: 87.9974 cm^3
• Polarizability: 34.916992 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -3.13
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2