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

• ChemBase ID: 852634
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1ncc(nc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C22H26N4O/c1-14-3-5-16(6-4-14)18-13-26(22(27)19-12-23-15(2)11-24-19)20-17-7-9-25(10-8-17)21(18)20/h3-6,11-12,17-18,20-21H,7-10,13H2,1-2H3/t18-,20-,21-/m1/s1
• InChIKey: ZCHJBWOFPYKNNR-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.747516
• LogD (pH = 7.4): 1.0239863
• Log P: 1.8035136
• Molar Refractivity: 104.925 cm^3
• Polarizability: 40.412952 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -3.82
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2