8-[4-(methylsulfanyl)benzenesulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 665075
• Molecular Formular: C16H20N2O5S2
• Molecular Mass: 384.4704
• Monoisotopic Mass: 384.08136375
• SMILES: S(=O)(=O)(N1CCC2(C(C(=O)O)CC(=O)N2)CC1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)S(=O)(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C16H20N2O5S2/c1-24-11-2-4-12(5-3-11)25(22,23)18-8-6-16(7-9-18)13(15(20)21)10-14(19)17-16/h2-5,13H,6-10H2,1H3,(H,17,19)(H,20,21)
• InChIKey: KERVMCNPVRRNOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(methylsulfanyl)benzenesulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[4-(methylsulfanyl)benzenesulfonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-{[4-(methylthio)phenyl]sulfonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4439828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8311691
• LogD (pH = 7.4): -3.177079
• Log P: 0.21429391
• Molar Refractivity: 94.4646 cm^3
• Polarizability: 37.43591 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.97
• LOG S: -2.83
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 3