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

• ChemBase ID: 526969
• Molecular Formular: C18H23FN2O2S
• Molecular Mass: 350.4508232
• Monoisotopic Mass: 350.14642721
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C18H23FN2O2S/c19-14-3-1-12(2-4-14)16-11-21(24(22,23)15-5-6-15)17-13-7-9-20(10-8-13)18(16)17/h1-4,13,15-18H,5-11H2/t16-,17+,18+/m0/s1
• InChIKey: VDXMBUHRBYWFDL-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23360002
• LogD (pH = 7.4): 1.405388
• Log P: 1.7617259
• Molar Refractivity: 90.5838 cm^3
• Polarizability: 36.032803 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: 2.72
• LOG S: -3.07
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2