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

• ChemBase ID: 544265
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)c1nccnc1C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccnc1C
• InChI: InChI=1S/C21H26N4O/c1-14-21(23-9-8-22-14)25-13-18(16-4-3-5-17(12-16)26-2)20-19(25)15-6-10-24(20)11-7-15/h3-5,8-9,12,15,18-20H,6-7,10-11,13H2,1-2H3/t18-,19-,20-/m1/s1
• InChIKey: MJDGLPHOBGRRHH-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-(3-methyl-2-pyrazinyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.65902764
• LogD (pH = 7.4): 1.1035967
• Log P: 2.1510797
• Molar Refractivity: 102.5893 cm^3
• Polarizability: 39.388126 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.13
• LOG S: -3.42