2-(1-benzofuran-2-sulfonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 556957
• Molecular Formular: C17H20N2O5S
• Molecular Mass: 364.4161
• Monoisotopic Mass: 364.10929275
• SMILES: S(=O)(=O)(N1C(C(=O)O)CC2(C1)CCNCC2)c1oc2c(c1)cccc2
• Canonical SMILES: OC(=O)C1CC2(CN1S(=O)(=O)c1cc3c(o1)cccc3)CCNCC2
• InChI: InChI=1S/C17H20N2O5S/c20-16(21)13-10-17(5-7-18-8-6-17)11-19(13)25(22,23)15-9-12-3-1-2-4-14(12)24-15/h1-4,9,13,18H,5-8,10-11H2,(H,20,21)
• InChIKey: XRJDHJLNWFSUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzofuran-2-sulfonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 2-(1-benzofuran-2-sulfonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 2-(1-benzofuran-2-ylsulfonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6599345
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5028043
• LogD (pH = 7.4): -1.498627
• Log P: -1.4981623
• Molar Refractivity: 89.5745 cm^3
• Polarizability: 37.185318 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.18
• LOG S: -4.93
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 2