1-[(1S,5R)-6-(4-methoxybenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 361902
• Molecular Formular: C16H22N2O4S
• Molecular Mass: 338.42188
• Monoisotopic Mass: 338.13002819
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C
• InChI: InChI=1S/C16H22N2O4S/c1-12(19)17-9-13-3-4-14(11-17)18(10-13)23(20,21)16-7-5-15(22-2)6-8-16/h5-8,13-14H,3-4,9-11H2,1-2H3/t13-,14+/m0/s1
• InChIKey: IUONTKPNLVETIS-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-6-(4-methoxybenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-6-(4-methoxybenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• Synonyms: (1S*,5R*)-3-acetyl-6-[(4-methoxyphenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.51305735
• LogD (pH = 7.4): 0.51305753
• Log P: 0.51305753
• Molar Refractivity: 86.6152 cm^3
• Polarizability: 34.4903 Å^3
• Polar Surface Area: 66.92 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: 2.18
• LOG S: -3.53
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 2