1-ethyl-4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 520819
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(=O)n(cc3)CC)C[C@H](C1)CC2)C
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H23N3O4S/c1-3-17-7-6-13(8-15(17)20)16(21)19-10-12-4-5-14(19)11-18(9-12)24(2,22)23/h6-8,12,14H,3-5,9-11H2,1-2H3/t12-,14+/m0/s1
• InChIKey: NFLCVOSUALLRIG-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-ethyl-4-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-one
• Synonyms: 1-ethyl-4-{[(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): -1.1880537
• LogD (pH = 7.4): -1.1880518
• Log P: -1.1880518
• Molar Refractivity: 91.0491 cm^3
• Polarizability: 35.338055 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: -0.39
• LOG S: -2.75
• Polar Surface Area: 79.69 Å^2
• Rotatable Bonds: 2