2-[(3-methylthiophen-2-yl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 624998
• Molecular Formular: C14H20N2O4S2
• Molecular Mass: 344.4496
• Monoisotopic Mass: 344.08644913
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC2(C1)CCNCC2)c1c(ccs1)C
• Canonical SMILES: OC(=O)C1CC2(CN1S(=O)(=O)c1sccc1C)CCNCC2
• InChI: InChI=1S/C14H20N2O4S2/c1-10-2-7-21-13(10)22(19,20)16-9-14(3-5-15-6-4-14)8-11(16)12(17)18/h2,7,11,15H,3-6,8-9H2,1H3,(H,17,18)
• InChIKey: HSFKNGUGPSVEKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methylthiophen-2-yl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-(3-methylthiophen-2-ylsulfonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-[(3-methyl-2-thienyl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.289363
• LogD (pH = 7.4): -1.287178
• Log P: -1.2866744
• Molar Refractivity: 82.787 cm^3
• Polarizability: 33.319386 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.15
• LOG S: -4.76
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2