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

• ChemBase ID: 434185
• Molecular Formular: C22H26N2
• Molecular Mass: 318.45524
• Monoisotopic Mass: 318.20959884
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)CN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H26N2/c1-3-7-17(8-4-1)15-24-16-20(18-9-5-2-6-10-18)22-21(24)19-11-13-23(22)14-12-19/h1-10,19-22H,11-16H2/t20-,21-,22-/m1/s1
• InChIKey: NMQMMKATORBIQD-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.048499845
• LogD (pH = 7.4): 0.8131811
• Log P: 3.851621
• Molar Refractivity: 99.649 cm^3
• Polarizability: 39.212307 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.67
• LOG S: -3.65
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 3