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

• ChemBase ID: 777848
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)NCc3ccccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)NCc1ccccc1
• InChI: InChI=1S/C17H26N4O3S/c1-19(2)25(23,24)20-11-15-8-9-16(13-20)21(12-15)17(22)18-10-14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3,(H,18,22)/t15-,16+/m0/s1
• InChIKey: OHBZHEPTCUSVNB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N-benzyl-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1R,5R)-N-benzyl-3-(dimethylsulfamoyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1R*,5R*)-N-benzyl-3-[(dimethylamino)sulfonyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.929697
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16210257
• LogD (pH = 7.4): 0.16210403
• Log P: 0.16210406
• Molar Refractivity: 96.7571 cm^3
• Polarizability: 38.334263 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.19
• LOG S: -3.34
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 2