(1S,5R)-3-cyclobutanecarbonyl-6-(2-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 547308
• Molecular Formular: C18H23FN2O3S
• Molecular Mass: 366.4502232
• Monoisotopic Mass: 366.14134183
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C3CCC3)C[C@@H](C1)CC2)c1c(F)cccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccccc1F)C1CCC1
• InChI: InChI=1S/C18H23FN2O3S/c19-16-6-1-2-7-17(16)25(23,24)21-11-13-8-9-15(21)12-20(10-13)18(22)14-4-3-5-14/h1-2,6-7,13-15H,3-5,8-12H2/t13-,15+/m0/s1
• InChIKey: VILSGOSYXNYWSL-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-cyclobutanecarbonyl-6-(2-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-cyclobutanecarbonyl-6-(2-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(cyclobutylcarbonyl)-6-[(2-fluorophenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0377944
• LogD (pH = 7.4): 2.0377955
• Log P: 2.0377955
• Molar Refractivity: 92.3686 cm^3
• Polarizability: 36.455364 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -3.93
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2