4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline

• ChemBase ID: 522479
• Molecular Formular: C18H23N3O2S
• Molecular Mass: 345.45912
• Monoisotopic Mass: 345.15109799
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3c4c(ncc3)cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C18H23N3O2S/c1-24(22,23)21-11-14-6-7-16(13-21)20(10-14)12-15-8-9-19-18-5-3-2-4-17(15)18/h2-5,8-9,14,16H,6-7,10-13H2,1H3/t14-,16-/m1/s1
• InChIKey: OFEDVRSACTZHIO-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC Traditional name: 4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• Synonyms: 4-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3846738
• LogD (pH = 7.4): 0.3900232
• Log P: 1.2114362
• Molar Refractivity: 94.2657 cm^3
• Polarizability: 38.89255 Å^3
• Polar Surface Area: 53.51 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: 1.87
• LOG S: -2.31
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 2