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

• ChemBase ID: 687153
• Molecular Formular: C20H22FN3O2S
• Molecular Mass: 387.4709832
• Monoisotopic Mass: 387.14167618
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C20H22FN3O2S/c21-16-5-3-14(4-6-16)18-13-24(27(25,26)17-2-1-9-22-12-17)19-15-7-10-23(11-8-15)20(18)19/h1-6,9,12,15,18-20H,7-8,10-11,13H2/t18-,19+,20+/m0/s1
• InChIKey: PZDREJKZCAZYSM-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13704388
• LogD (pH = 7.4): 1.6555892
• Log P: 1.8886366
• Molar Refractivity: 101.1171 cm^3
• Polarizability: 39.890415 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.07
• LOG S: -3.64
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2