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

• ChemBase ID: 467684
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)c2[nH]c(=O)ccc2)[C@@H]2CN(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=c1cccc([nH]1)C(=O)N1C[C@@H]2CC[C@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C20H23N3O2/c24-19-8-4-7-18(21-19)20(25)23-13-16-9-10-17(23)14-22(12-16)11-15-5-2-1-3-6-15/h1-8,16-17H,9-14H2,(H,21,24)/t16-,17+/m1/s1
• InChIKey: GXDPZIZPJMYHEA-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.626536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6159458
• LogD (pH = 7.4): 0.079437606
• Log P: 1.1516474
• Molar Refractivity: 99.4503 cm^3
• Polarizability: 37.3816 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: 0.71
• LOG S: -2.27
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3