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

• ChemBase ID: 731740
• Molecular Formular: C20H27F2N3
• Molecular Mass: 347.4452864
• Monoisotopic Mass: 347.21730432
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C1CCNCC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C1CCNCC1
• InChI: InChI=1S/C20H27F2N3/c21-15-9-14(10-16(22)11-15)18-12-25(17-1-5-23-6-2-17)19-13-3-7-24(8-4-13)20(18)19/h9-11,13,17-20,23H,1-8,12H2/t18-,19+,20+/m0/s1
• InChIKey: QRGPIHQSELZCAY-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.9722807
• LogD (pH = 7.4): -1.7555948
• Log P: 2.05631
• Molar Refractivity: 95.6256 cm^3
• Polarizability: 37.006886 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: 2.48
• LOG S: -2.84
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2