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

• ChemBase ID: 568795
• Molecular Formular: C16H25N3O3S
• Molecular Mass: 339.453
• Monoisotopic Mass: 339.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(c(=O)c(c[nH]3)C)C)C[C@H](C1)CC2)C
• Canonical SMILES: O=c1c(C)c[nH]c(c1C)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O3S/c1-11-6-17-15(12(2)16(11)20)10-18-7-13-4-5-14(18)9-19(8-13)23(3,21)22/h6,13-14H,4-5,7-10H2,1-3H3,(H,17,20)/t13-,14-/m1/s1
• InChIKey: VJNLVLLAUOPMEW-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.837645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.191473
• LogD (pH = 7.4): -0.01750744
• Log P: 0.067900784
• Molar Refractivity: 91.1639 cm^3
• Polarizability: 35.60046 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: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -1.61
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2