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

• ChemBase ID: 317981
• Molecular Formular: C20H21FN4O2
• Molecular Mass: 368.4047432
• Monoisotopic Mass: 368.16485415
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)c1ncc(nc1)O
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C20H21FN4O2/c21-14-3-1-12(2-4-14)15-11-25(20(27)16-9-23-17(26)10-22-16)18-13-5-7-24(8-6-13)19(15)18/h1-4,9-10,13,15,18-19H,5-8,11H2,(H,23,26)/t15-,18+,19+/m0/s1
• InChIKey: FTAYOBTXRZQTJB-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.696818
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.68010247
• LogD (pH = 7.4): 1.0475899
• Log P: 1.4872688
• Molar Refractivity: 97.8031 cm^3
• Polarizability: 37.196014 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.11
• LOG S: -2.83
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2