(1S,6R)-9-(3-methoxybenzenesulfonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 327221
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: S(=O)(=O)(N1[C@H]2CC[C@@H]1CCNC2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C14H20N2O3S/c1-19-13-3-2-4-14(9-13)20(17,18)16-11-5-6-12(16)10-15-8-7-11/h2-4,9,11-12,15H,5-8,10H2,1H3/t11-,12+/m1/s1
• InChIKey: NCNYYJANSYMIIB-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-(3-methoxybenzenesulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-9-(3-methoxybenzenesulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-9-[(3-methoxyphenyl)sulfonyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6633599
• LogD (pH = 7.4): 0.06657368
• Log P: 0.9183204
• Molar Refractivity: 76.9747 cm^3
• Polarizability: 31.093454 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -1.83
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 2