(1R,5R)-6-[(2-cyanophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 315858
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c(C#N)cccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: N#Cc1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-19(2)24(22,23)21-11-14-7-8-17(13-21)20(10-14)12-16-6-4-3-5-15(16)9-18/h3-6,14,17H,7-8,10-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: RKDPIKWCRHEGMN-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(2-cyanophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-[(2-cyanophenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-(2-cyanobenzyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.17080627
• LogD (pH = 7.4): 0.8456225
• Log P: 0.9011754
• Molar Refractivity: 94.6341 cm^3
• Polarizability: 37.480484 Å^3
• Polar Surface Area: 67.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.18
• LOG S: -2.46
• Polar Surface Area: 67.65 Å^2
• Rotatable Bonds: 2