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

• ChemBase ID: 791027
• Molecular Formular: C19H22N4
• Molecular Mass: 306.40478
• Monoisotopic Mass: 306.18444672
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)c1nccnc1
• Canonical SMILES: c1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1cnccn1
• InChI: InChI=1S/C19H22N4/c1-2-4-14(5-3-1)16-13-23(17-12-20-8-9-21-17)18-15-6-10-22(11-7-15)19(16)18/h1-5,8-9,12,15-16,18-19H,6-7,10-11,13H2/t16-,18-,19-/m1/s1
• InChIKey: ZVGXIZDJCLVMRA-BHIYHBOVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.8872855
• LogD (pH = 7.4): 0.7999884
• Log P: 2.1773808
• Molar Refractivity: 91.5346 cm^3
• Polarizability: 35.114285 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 2.76
• LOG S: -2.78
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0