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

• ChemBase ID: 762362
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: c1(c(=O)n(c(cc1)C)CC)C(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CCn1c(C)ccc(c1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-4-19-12(2)5-8-15(16(19)21)17(22)20-10-13-6-7-14(20)11-18(9-13)25(3,23)24/h5,8,13-14H,4,6-7,9-11H2,1-3H3/t13-,14+/m0/s1
• InChIKey: UDKZYXFQXXDHQS-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8337912
• LogD (pH = 7.4): -0.8337899
• Log P: -0.8337899
• Molar Refractivity: 96.9433 cm^3
• Polarizability: 37.168182 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.2
• LOG S: -3.36
• Polar Surface Area: 79.69 Å^2
• Rotatable Bonds: 2