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

• ChemBase ID: 328388
• Molecular Formular: C21H25N3
• Molecular Mass: 319.4433
• Monoisotopic Mass: 319.20484782
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1ncccc1
• Canonical SMILES: c1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccccn1
• InChI: InChI=1S/C21H25N3/c1-2-6-16(7-3-1)19-15-24(14-18-8-4-5-11-22-18)20-17-9-12-23(13-10-17)21(19)20/h1-8,11,17,19-21H,9-10,12-15H2/t19-,20-,21-/m1/s1
• InChIKey: DPDHLXQRNKVUNR-NJDAHSKKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8522723
• LogD (pH = 7.4): 0.6956428
• Log P: 2.7154205
• Molar Refractivity: 96.9699 cm^3
• Polarizability: 38.27415 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -1.08
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3