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

• ChemBase ID: 570219
• Molecular Formular: C21H22FN3O
• Molecular Mass: 351.4172832
• Monoisotopic Mass: 351.17469056
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H22FN3O/c22-17-5-3-14(4-6-17)18-13-25(21(26)16-2-1-9-23-12-16)19-15-7-10-24(11-8-15)20(18)19/h1-6,9,12,15,18-20H,7-8,10-11,13H2/t18-,19+,20+/m0/s1
• InChIKey: ZFVUSBXJCKUGLN-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.24871983
• LogD (pH = 7.4): 1.5056375
• Log P: 2.1332462
• Molar Refractivity: 98.0376 cm^3
• Polarizability: 37.425407 Å^3
• Polar Surface Area: 36.44 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: 1.85
• LOG S: -3.34
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2