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

• ChemBase ID: 695912
• Molecular Formular: C23H28N2
• Molecular Mass: 332.48182
• Monoisotopic Mass: 332.22524891
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)CCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CCN1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H28N2/c1-3-7-18(8-4-1)11-14-25-17-21(19-9-5-2-6-10-19)23-22(25)20-12-15-24(23)16-13-20/h1-10,20-23H,11-17H2/t21-,22-,23-/m1/s1
• InChIKey: POIVQFIZIUPXIV-DNVJHFABSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.17420721
• LogD (pH = 7.4): 0.9495452
• Log P: 4.140282
• Molar Refractivity: 104.404 cm^3
• Polarizability: 40.9812 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.13
• LOG S: -4.14
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 4