(1S,5R)-6-benzyl-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 448248
• Molecular Formular: C22H24N2O3
• Molecular Mass: 364.43756
• Monoisotopic Mass: 364.17869264
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3ccc(cc3)OC)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-27-20-11-8-17(9-12-20)21(25)23-14-18-7-10-19(15-23)24(22(18)26)13-16-5-3-2-4-6-16/h2-6,8-9,11-12,18-19H,7,10,13-15H2,1H3/t18-,19+/m0/s1
• InChIKey: RNBLCEMMVMQNSW-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-(4-methoxybenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Polarizability: 39.751472 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5957096
• LogD (pH = 7.4): 2.5957098
• Log P: 2.5957098
• Molar Refractivity: 103.5503 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -3.89