1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2,5-dimethylphenyl)ethan-1-one

• ChemBase ID: 652323
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cc3c(ccc(c3)C)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)C
• InChI: InChI=1S/C24H28N2O2/c1-17-8-9-18(2)21(12-17)13-23(27)26-15-19-10-11-22(26)16-25(14-19)24(28)20-6-4-3-5-7-20/h3-9,12,19,22H,10-11,13-16H2,1-2H3/t19-,22+/m0/s1
• InChIKey: YKWSXWDPUBPHDT-SIKLNZKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2,5-dimethylphenyl)ethanone
• Synonyms: (1S*,5R*)-3-benzoyl-6-[(2,5-dimethylphenyl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7765205
• LogD (pH = 7.4): 3.776521
• Log P: 3.776521
• Molar Refractivity: 111.8768 cm^3
• Polarizability: 42.609245 Å^3
• Polar Surface Area: 40.62 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: 3.17
• LOG S: -4.65
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3