(1S,5R)-3-[(4-methanesulfonylphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 349092
• Molecular Formular: C20H30N2O2S
• Molecular Mass: 362.5294
• Monoisotopic Mass: 362.20279921
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@@H]3N(C[C@H](C2)CC3)CC=C(C)C)cc1)C
• Canonical SMILES: CC(=CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C20H30N2O2S/c1-16(2)10-11-22-14-18-4-7-19(22)15-21(13-18)12-17-5-8-20(9-6-17)25(3,23)24/h5-6,8-10,18-19H,4,7,11-15H2,1-3H3/t18-,19+/m0/s1
• InChIKey: XYDQQDDNYHIKJJ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methanesulfonylphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(4-methanesulfonylphenyl)methyl]-6-(3-methylbut-2-en-1-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-methylbut-2-en-1-yl)-3-[4-(methylsulfonyl)benzyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.698076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.13653138
• LogD (pH = 7.4): 1.8944058
• Log P: 2.533403
• Molar Refractivity: 105.594 cm^3
• Polarizability: 41.601555 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -2.71
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5