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

• ChemBase ID: 617123
• Molecular Formular: C25H27N3
• Molecular Mass: 369.50198
• Monoisotopic Mass: 369.22049788
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)Cc1c2c(nccc2)ccc1
• Canonical SMILES: c1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C25H27N3/c1-2-6-18(7-3-1)22-17-28(24-19-11-14-27(15-12-19)25(22)24)16-20-8-4-10-23-21(20)9-5-13-26-23/h1-10,13,19,22,24-25H,11-12,14-17H2/t22-,24-,25-/m1/s1
• InChIKey: XBZDBJVFNMHDSA-QLBJFCOMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.049178064
• LogD (pH = 7.4): 0.83726376
• Log P: 4.0092754
• Molar Refractivity: 113.5703 cm^3
• Polarizability: 45.87579 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: 3.54
• LOG S: -3.91
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3