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

• ChemBase ID: 577297
• Molecular Formular: C22H26N2O
• Molecular Mass: 334.45464
• Monoisotopic Mass: 334.20451346
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(C)cccc3)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H26N2O/c1-17-7-5-6-10-20(17)15-23-13-18-11-12-21(23)16-24(14-18)22(25)19-8-3-2-4-9-19/h2-10,18,21H,11-16H2,1H3/t18-,21-/m1/s1
• InChIKey: JQVNWDCFYBBCNJ-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.93133765
• LogD (pH = 7.4): 2.6486742
• Log P: 3.9263384
• Molar Refractivity: 102.4551 cm^3
• Polarizability: 39.346523 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: 3.09
• LOG S: -4.28
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3