4-{[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile

• ChemBase ID: 642684
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CCOC)c1ccc(C#N)cc1
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C17H21N3O4S/c1-24-9-8-20-15-5-4-14(17(20)21)11-19(12-15)25(22,23)16-6-2-13(10-18)3-7-16/h2-3,6-7,14-15H,4-5,8-9,11-12H2,1H3/t14-,15+/m0/s1
• InChIKey: ZBDJKSWJYKSSHR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile
• IUPAC Traditional name: 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]benzonitrile
• Synonyms: 4-{[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.593419
• LogD (pH = 7.4): 0.59341913
• Log P: 0.59341913
• Molar Refractivity: 92.3191 cm^3
• Polarizability: 36.35907 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.24
• LOG S: -3.17
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 4