(2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 501423
• Molecular Formular: C21H26N4
• Molecular Mass: 334.45794
• Monoisotopic Mass: 334.21574685
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)c1nccnc1C
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccnc1C
• InChI: InChI=1S/C21H26N4/c1-14-3-5-16(6-4-14)18-13-25(21-15(2)22-9-10-23-21)19-17-7-11-24(12-8-17)20(18)19/h3-6,9-10,17-20H,7-8,11-13H2,1-2H3/t18-,19-,20-/m1/s1
• InChIKey: UBHSYUHZAZSDTR-VAMGGRTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(4-methylphenyl)-5-(3-methylpyrazin-2-yl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(4-methylphenyl)-5-(3-methyl-2-pyrazinyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24393798
• LogD (pH = 7.4): 1.4426645
• Log P: 2.8221724
• Molar Refractivity: 101.1673 cm^3
• Polarizability: 38.646767 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.68
• LOG S: -3.77
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2