2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 750696
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(c(=O)c(c[nH]3)C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C22H27N3O2/c1-15-10-23-20(16(2)21(15)26)14-24-11-17-8-9-19(24)13-25(12-17)22(27)18-6-4-3-5-7-18/h3-7,10,17,19H,8-9,11-14H2,1-2H3,(H,23,26)/t17-,19-/m1/s1
• InChIKey: XIOYMQICRZKRJN-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-3,5-dimethyl-1H-pyridin-4-one
• Synonyms: 2-{[(1R*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-3,5-dimethylpyridin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837645
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75665784
• LogD (pH = 7.4): 2.2269757
• Log P: 2.4270365
• Molar Refractivity: 108.2334 cm^3
• Polarizability: 40.84958 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -3.33
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3