3-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]benzonitrile

• ChemBase ID: 551604
• Molecular Formular: C23H23N3O2
• Molecular Mass: 373.44762
• Monoisotopic Mass: 373.17902699
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H23N3O2/c24-13-15-3-1-5-18(11-15)23(28)26-14-20(17-4-2-6-19(27)12-17)22-21(26)16-7-9-25(22)10-8-16/h1-6,11-12,16,20-22,27H,7-10,14H2/t20-,21+,22+/m0/s1
• InChIKey: FJTMLOQZJUVZKY-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.19
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: 1.85

JChem

• Molar Refractivity: 107.6806 cm^3
• Polarizability: 41.099937 Å^3
• Polar Surface Area: 67.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.458496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40646476
• LogD (pH = 7.4): 2.1497664
• Log P: 2.5968742