9-methyl-3-[(E)-2-phenylethenesulfonyl]-3,9-diazaspiro[5.6]dodecane

• ChemBase ID: 334912
• Molecular Formular: C19H28N2O2S
• Molecular Mass: 348.50282
• Monoisotopic Mass: 348.18714915
• SMILES: S(=O)(=O)(N1CCC2(CC1)CCN(CCC2)C)/C=C/c1ccccc1
• Canonical SMILES: CN1CCCC2(CC1)CCN(CC2)S(=O)(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C19H28N2O2S/c1-20-13-5-9-19(10-14-20)11-15-21(16-12-19)24(22,23)17-8-18-6-3-2-4-7-18/h2-4,6-8,17H,5,9-16H2,1H3/b17-8+
• InChIKey: WYTPPMWUPUGODF-CAOOACKPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methyl-3-[(E)-2-phenylethenesulfonyl]-3,9-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 9-methyl-3-[(E)-2-phenylethenesulfonyl]-3,9-diazaspiro[5.6]dodecane
• Synonyms: 9-methyl-3-{[(E)-2-phenylvinyl]sulfonyl}-3,9-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.0979363
• LogD (pH = 7.4): -0.29491106
• Log P: 2.3726943
• Molar Refractivity: 100.0774 cm^3
• Polarizability: 39.47737 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -3.37
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2