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

• ChemBase ID: 859454
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)c1nccnc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cnccn1
• InChI: InChI=1S/C20H24N4O/c1-25-16-4-2-3-15(11-16)17-13-24(18-12-21-7-8-22-18)19-14-5-9-23(10-6-14)20(17)19/h2-4,7-8,11-12,14,17,19-20H,5-6,9-10,13H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: KCZZPYODNGWQFM-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8045745
• LogD (pH = 7.4): 0.95591533
• Log P: 2.0197096
• Molar Refractivity: 97.9978 cm^3
• Polarizability: 37.621998 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.67
• LOG S: -2.92
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3