4-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile

• ChemBase ID: 833508
• Molecular Formular: C22H22N2O2
• Molecular Mass: 346.42228
• Monoisotopic Mass: 346.16812795
• SMILES: N1(C(=O)c2ccc(C#N)cc2)[C@@H]2C[C@H](C[C@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C22H22N2O2/c1-26-21-10-6-16(7-11-21)18-12-19-8-9-20(13-18)24(19)22(25)17-4-2-15(14-23)3-5-17/h2-7,10-11,18-20H,8-9,12-13H2,1H3/t18-,19+,20-
• InChIKey: HAFZJRNCOMKDSB-ACDBMABISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
• IUPAC Traditional name: 4-[(1R,3R,5S)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]benzonitrile
• Synonyms: 4-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7661839
• LogD (pH = 7.4): 3.7661839
• Log P: 3.7661839
• Molar Refractivity: 100.7816 cm^3
• Polarizability: 38.533646 Å^3
• Polar Surface Area: 53.33 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: 2.97
• LOG S: -4.53
• Polar Surface Area: 53.33 Å^2
• Rotatable Bonds: 3