(1S,5R)-3-benzoyl-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 679616
• Molecular Formular: C20H22N2O3S
• Molecular Mass: 370.46528
• Monoisotopic Mass: 370.13511357
• SMILES: S(=O)(=O)(N1[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)CC2)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C20H22N2O3S/c23-20(17-7-3-1-4-8-17)21-13-16-11-12-18(15-21)22(14-16)26(24,25)19-9-5-2-6-10-19/h1-10,16,18H,11-15H2/t16-,18+/m0/s1
• InChIKey: QFKFPHXYTGYDQD-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzoyl-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzoyl-6-(benzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzoyl-6-(phenylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.524903
• LogD (pH = 7.4): 2.5249033
• Log P: 2.5249033
• Molar Refractivity: 100.8225 cm^3
• Polarizability: 39.46383 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: 2.37
• LOG S: -3.92
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2