3-{[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl}benzonitrile

• ChemBase ID: 599134
• Molecular Formular: C23H25N3O
• Molecular Mass: 359.4641
• Monoisotopic Mass: 359.19976244
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H25N3O/c24-13-16-3-1-4-17(11-16)14-26-15-21(19-5-2-6-20(27)12-19)23-22(26)18-7-9-25(23)10-8-18/h1-6,11-12,18,21-23,27H,7-10,14-15H2/t21-,22+,23+/m0/s1
• InChIKey: ZVXDRUMOXCHXGI-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]methyl}benzonitrile
• Synonyms: 3-{[(3R*,3aR*,7aR*)-3-(3-hydroxyphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.203204
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20172033
• LogD (pH = 7.4): 1.166508
• Log P: 2.9411623
• Molar Refractivity: 107.3515 cm^3
• Polarizability: 41.577812 Å^3
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -2.52
• Polar Surface Area: 50.5 Å^2
• Rotatable Bonds: 3