(1S,5R)-3-methyl-6-{2-[(4-methylphenyl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 492024
• Molecular Formular: C23H28N2O
• Molecular Mass: 348.48122
• Monoisotopic Mass: 348.22016353
• SMILES: N1(C(=O)c2c(Cc3ccc(cc3)C)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C23H28N2O/c1-17-7-9-18(10-8-17)13-20-5-3-4-6-22(20)23(26)25-15-19-11-12-21(25)16-24(2)14-19/h3-10,19,21H,11-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: CKTLIHMLIATPLN-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-methyl-6-{2-[(4-methylphenyl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-methyl-6-{2-[(4-methylphenyl)methyl]benzoyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-methyl-6-[2-(4-methylbenzyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5391548
• LogD (pH = 7.4): 3.3081365
• Log P: 4.293659
• Molar Refractivity: 107.5797 cm^3
• Polarizability: 41.113792 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.59
• LOG S: -4.81
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3