3-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile

• ChemBase ID: 486953
• Molecular Formular: C23H27N3O
• Molecular Mass: 361.47998
• Monoisotopic Mass: 361.2154125
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC)Cc1cc(C#N)ccc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc(c1)C#N
• InChI: InChI=1S/C23H27N3O/c1-27-23-9-6-18(7-10-23)13-25-14-21-5-8-22(17-25)26(16-21)15-20-4-2-3-19(11-20)12-24/h2-4,6-7,9-11,21-22H,5,8,13-17H2,1H3/t21-,22+/m0/s1
• InChIKey: OZZYSFDGYGYQFU-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• IUPAC Traditional name: 3-{[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzonitrile
• Synonyms: 3-{[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzonitrile

CALCULATED PROPERTIES

JChem

• Log P: 3.7547464
• Molar Refractivity: 109.2696 cm^3
• Polarizability: 42.466522 Å^3
• Polar Surface Area: 39.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.68680227
• LogD (pH = 7.4): 2.745818

供应商提供(Chembridge)

• Log P: 2.92
• LOG S: -3.59
• Polar Surface Area: 39.5 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0