(1R,5R)-6-benzyl-3-(3-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 648130
• Molecular Formular: C20H23FN2O2S
• Molecular Mass: 374.4722232
• Monoisotopic Mass: 374.14642721
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H23FN2O2S/c21-18-7-4-8-20(11-18)26(24,25)23-14-17-9-10-19(15-23)22(13-17)12-16-5-2-1-3-6-16/h1-8,11,17,19H,9-10,12-15H2/t17-,19-/m1/s1
• InChIKey: ONVPIAGQIFICBZ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-(3-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-(3-fluorobenzenesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-[(3-fluorophenyl)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2298267
• LogD (pH = 7.4): 2.902212
• Log P: 3.3110094
• Molar Refractivity: 100.7098 cm^3
• Polarizability: 39.650333 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.18
• LOG S: -4.49
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3