(1S,5R)-6-benzyl-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 639745
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(c(=O)c(c[nH]3)C)C)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccc1)CN(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-10-23-20(16(2)21(15)26)14-24-12-18-8-9-19(13-24)25(22(18)27)11-17-6-4-3-5-7-17/h3-7,10,18-19H,8-9,11-14H2,1-2H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: XCPSJBPKHDHFLI-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-benzyl-3-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-benzyl-3-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-benzyl-3-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837891
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.83060807
• LogD (pH = 7.4): 2.243053
• Log P: 2.410905
• Molar Refractivity: 107.5775 cm^3
• Polarizability: 41.066586 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.35
• LOG S: -3.87
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 4