(2R,3S,6R)-3-phenyl-5-(pyridin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 482932
• Molecular Formular: C21H25N3
• Molecular Mass: 319.4433
• Monoisotopic Mass: 319.20484782
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1ccncc1
• Canonical SMILES: c1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1ccncc1
• InChI: InChI=1S/C21H25N3/c1-2-4-17(5-3-1)19-15-24(14-16-6-10-22-11-7-16)20-18-8-12-23(13-9-18)21(19)20/h1-7,10-11,18-21H,8-9,12-15H2/t19-,20-,21-/m1/s1
• InChIKey: IPROZQNLNHPKGS-NJDAHSKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-phenyl-5-(pyridin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-phenyl-5-(pyridin-4-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-phenyl-5-(4-pyridinylmethyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1707585
• LogD (pH = 7.4): 0.00467513
• Log P: 2.6339486
• Molar Refractivity: 97.4921 cm^3
• Polarizability: 38.273014 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