(2R,3R,6R)-5-(2,6-dimethylpyridin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 702533
• Molecular Formular: C22H27N3
• Molecular Mass: 333.46988
• Monoisotopic Mass: 333.22049788
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)c1cc(nc(c1)C)C
• Canonical SMILES: Cc1cc(cc(n1)C)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3/c1-15-12-19(13-16(2)23-15)25-14-20(17-6-4-3-5-7-17)22-21(25)18-8-10-24(22)11-9-18/h3-7,12-13,18,20-22H,8-11,14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: XTNVQWVXIMOUNY-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(2,6-dimethylpyridin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(2,6-dimethylpyridin-4-yl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(2,6-dimethylpyridin-4-yl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.118827
• LogD (pH = 7.4): -0.29810047
• Log P: 3.063336
• Molar Refractivity: 102.561 cm^3
• Polarizability: 39.559788 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.18
• LOG S: -4.19
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 2