2-{[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile

• ChemBase ID: 591354
• Molecular Formular: C19H25N3O2S
• Molecular Mass: 359.4857
• Monoisotopic Mass: 359.16674806
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CC=C(C)C)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC=C(C)C
• InChI: InChI=1S/C19H25N3O2S/c1-15(2)9-10-21-12-16-7-8-18(21)14-22(13-16)25(23,24)19-6-4-3-5-17(19)11-20/h3-6,9,16,18H,7-8,10,12-14H2,1-2H3/t16-,18-/m1/s1
• InChIKey: NPTIWVWGSPIMNZ-SJLPKXTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile
• IUPAC Traditional name: 2-[(1R,5R)-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]benzonitrile
• Synonyms: 2-{[(1R*,5R*)-6-(3-methyl-2-buten-1-yl)-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7116522
• LogD (pH = 7.4): 2.3308787
• Log P: 2.6611767
• Molar Refractivity: 100.7206 cm^3
• Polarizability: 39.358288 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.81
• LOG S: -4.33
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 3