3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-ethyl-6-methyl-1,2-dihydropyridin-2-one

• ChemBase ID: 837194
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-3-25-17(2)9-12-21(22(25)27)23(28)26-15-19-10-11-20(26)16-24(14-19)13-18-7-5-4-6-8-18/h4-9,12,19-20H,3,10-11,13-16H2,1-2H3/t19-,20+/m0/s1
• InChIKey: GIKXEKQTVJFRSL-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-ethyl-6-methyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1-ethyl-6-methylpyridin-2-one
• Synonyms: 3-{[(1S*,5R*)-3-benzyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1-ethyl-6-methylpyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.91460025
• LogD (pH = 7.4): 0.76291054
• Log P: 2.16875
• Molar Refractivity: 113.6837 cm^3
• Polarizability: 42.909714 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -3.83
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 4