1-{4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]phenyl}ethan-1-one

• ChemBase ID: 314134
• Molecular Formular: C24H25FN2O2
• Molecular Mass: 392.4659032
• Monoisotopic Mass: 392.19000627
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1ccc(C(=O)C)cc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H25FN2O2/c1-15(28)16-2-4-19(5-3-16)24(29)27-14-21(17-6-8-20(25)9-7-17)23-22(27)18-10-12-26(23)13-11-18/h2-9,18,21-23H,10-14H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: SFWWMJSSSAWRQD-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carbonyl]phenyl}ethanone
• Synonyms: 1-(4-{[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]carbonyl}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.863791
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1312559
• LogD (pH = 7.4): 2.664252
• Log P: 2.908566
• Molar Refractivity: 110.5973 cm^3
• Polarizability: 42.05491 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -4.53
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3