(1R,5R)-N-(3-fluorophenyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 652952
• Molecular Formular: C15H20FN3O3S
• Molecular Mass: 341.4010032
• Monoisotopic Mass: 341.12094074
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Nc3cc(F)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: Fc1cccc(c1)NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C15H20FN3O3S/c1-23(21,22)18-8-11-5-6-14(10-18)19(9-11)15(20)17-13-4-2-3-12(16)7-13/h2-4,7,11,14H,5-6,8-10H2,1H3,(H,17,20)/t11-,14+/m0/s1
• InChIKey: GLPMPHGUXDVZIW-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-(3-fluorophenyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1R,5R)-N-(3-fluorophenyl)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1R*,5R*)-N-(3-fluorophenyl)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.846029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60660356
• LogD (pH = 7.4): 0.60660213
• Log P: 0.6066036
• Molar Refractivity: 85.3512 cm^3
• Polarizability: 32.867607 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.97
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 1