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

• ChemBase ID: 725792
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)c1ncc(nc1)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc(cn1)O
• InChI: InChI=1S/C21H24N4O3/c1-28-17-5-3-2-4-14(17)15-12-25(21(27)16-10-23-18(26)11-22-16)19-13-6-8-24(9-7-13)20(15)19/h2-5,10-11,13,15,19-20H,6-9,12H2,1H3,(H,23,26)/t15-,19+,20+/m0/s1
• InChIKey: WSPNDJYQPMHIKL-CWFSZBLJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.695798
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.89645785
• LogD (pH = 7.4): 0.8089268
• Log P: 1.1915886
• Molar Refractivity: 104.0499 cm^3
• Polarizability: 40.028015 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.97
• LOG S: -2.8
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 3