1-[(1S,5R)-6-(2-chlorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 403070
• Molecular Formular: C15H19ClN2O3S
• Molecular Mass: 342.84096
• Monoisotopic Mass: 342.08049116
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1c(Cl)cccc1
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccccc1Cl
• InChI: InChI=1S/C15H19ClN2O3S/c1-11(19)17-8-12-6-7-13(10-17)18(9-12)22(20,21)15-5-3-2-4-14(15)16/h2-5,12-13H,6-10H2,1H3/t12-,13+/m0/s1
• InChIKey: SZOUDRITHJLCIO-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-(2-chlorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-(2-chlorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-[(2-chlorophenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.02
• LOG S: -3.42
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 84.9568 cm^3
• Polarizability: 33.8916 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2747734
• LogD (pH = 7.4): 1.2747735
• Log P: 1.2747735