(1R,5R)-N-[2-(2-fluorophenyl)ethyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 721260
• Molecular Formular: C17H24FN3O3S
• Molecular Mass: 369.4541632
• Monoisotopic Mass: 369.15224086
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)NCCc3c(F)cccc3)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)NCCc1ccccc1F
• InChI: InChI=1S/C17H24FN3O3S/c1-25(23,24)20-10-13-6-7-15(12-20)21(11-13)17(22)19-9-8-14-4-2-3-5-16(14)18/h2-5,13,15H,6-12H2,1H3,(H,19,22)/t13-,15+/m0/s1
• InChIKey: LXZLSFQHWHPKMI-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-[2-(2-fluorophenyl)ethyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1R,5R)-N-[2-(2-fluorophenyl)ethyl]-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1R*,5R*)-N-[2-(2-fluorophenyl)ethyl]-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.374079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60216916
• LogD (pH = 7.4): 0.60216945
• Log P: 0.60216945
• Molar Refractivity: 93.1604 cm^3
• Polarizability: 36.53083 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -3.81
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3