3-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 772553
• Molecular Formular: C17H27NO3S
• Molecular Mass: 325.46618
• Monoisotopic Mass: 325.17116473
• SMILES: S1(=O)(=O)CC(N(Cc2ccc(CCC(O)(C)C)cc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C17H27NO3S/c1-17(2,19)10-8-14-4-6-15(7-5-14)12-18(3)16-9-11-22(20,21)13-16/h4-7,16,19H,8-13H2,1-3H3
• InChIKey: JBJQKASVTYECOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• Synonyms: 4-(4-{[(1,1-dioxidotetrahydro-3-thienyl)(methyl)amino]methyl}phenyl)-2-methyl-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.385124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.011088122
• LogD (pH = 7.4): 1.2492858
• Log P: 1.357758
• Molar Refractivity: 90.3806 cm^3
• Polarizability: 36.093338 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.29
• LOG S: -1.67
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 6