(1S,5R)-3-(2-fluorobenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 639090
• Molecular Formular: C16H21FN2O4S
• Molecular Mass: 356.4123432
• Monoisotopic Mass: 356.12060638
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCOC)c1c(F)cccc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccccc1F
• InChI: InChI=1S/C16H21FN2O4S/c1-23-9-8-19-13-7-6-12(16(19)20)10-18(11-13)24(21,22)15-5-3-2-4-14(15)17/h2-5,12-13H,6-11H2,1H3/t12-,13+/m0/s1
• InChIKey: WPLYGEFZMIQCNN-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2-fluorobenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2-fluorobenzenesulfonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-[(2-fluorophenyl)sulfonyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.88002473
• LogD (pH = 7.4): 0.8800249
• Log P: 0.8800249
• Molar Refractivity: 86.8139 cm^3
• Polarizability: 34.251587 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.14
• LOG S: -2.77
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4