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

• ChemBase ID: 621719
• Molecular Formular: C19H21FN4
• Molecular Mass: 324.3952432
• Monoisotopic Mass: 324.17502491
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)c1nccnc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cnccn1
• InChI: InChI=1S/C19H21FN4/c20-15-3-1-13(2-4-15)16-12-24(17-11-21-7-8-22-17)18-14-5-9-23(10-6-14)19(16)18/h1-4,7-8,11,14,16,18-19H,5-6,9-10,12H2/t16-,18+,19+/m0/s1
• InChIKey: KHKIVVQNSFLJJC-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.55871505
• LogD (pH = 7.4): 1.1918252
• Log P: 2.3200827
• Molar Refractivity: 91.751 cm^3
• Polarizability: 34.756817 Å^3
• Polar Surface Area: 32.26 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: 2.81
• LOG S: -2.96
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2