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

• ChemBase ID: 576189
• Molecular Formular: C20H28FN3
• Molecular Mass: 329.4548232
• Monoisotopic Mass: 329.22672613
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C1CCNCC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C1CCNCC1
• InChI: InChI=1S/C20H28FN3/c21-16-3-1-14(2-4-16)18-13-24(17-5-9-22-10-6-17)19-15-7-11-23(12-8-15)20(18)19/h1-4,15,17-20,22H,5-13H2/t18-,19+,20+/m0/s1
• InChIKey: PHTJMGJEMSLQDQ-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.592369
• LogD (pH = 7.4): -2.5369236
• Log P: 1.913608
• Molar Refractivity: 95.4092 cm^3
• Polarizability: 37.345955 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -2.64
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2