3-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 466714
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(C(=O)N2[C@H]3CN(C(=O)c4ccccc4)C[C@@H](C2)CC3)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-14-10-15(2)23-20(26)19(14)22(28)25-12-16-8-9-18(25)13-24(11-16)21(27)17-6-4-3-5-7-17/h3-7,10,16,18H,8-9,11-13H2,1-2H3,(H,23,26)/t16-,18+/m0/s1
• InChIKey: RFKNTOBBJFVMMI-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1882204
• LogD (pH = 7.4): 1.1881336
• Log P: 1.188223
• Molar Refractivity: 108.6495 cm^3
• Polarizability: 40.53965 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.52
• LOG S: -2.41
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2