(1S,5R)-3-acetyl-N-(2-phenylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 497046
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: N1(C(=O)Nc2c(c3ccccc3)cccc2)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-16(26)24-13-17-11-12-19(15-24)25(14-17)22(27)23-21-10-6-5-9-20(21)18-7-3-2-4-8-18/h2-10,17,19H,11-15H2,1H3,(H,23,27)/t17-,19+/m0/s1
• InChIKey: AKICVDRCVKLIPX-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-acetyl-N-(2-phenylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-acetyl-N-(2-phenylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-acetyl-N-2-biphenylyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.754673
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.616088
• LogD (pH = 7.4): 2.6160865
• Log P: 2.6160882
• Molar Refractivity: 106.67 cm^3
• Polarizability: 41.786594 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.77
• LOG S: -4.22
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2