2-methyl-5-({6-oxo-2,7-diazaspiro[4.5]decan-2-yl}sulfonyl)benzoic acid

• ChemBase ID: 699191
• Molecular Formular: C16H20N2O5S
• Molecular Mass: 352.4054
• Monoisotopic Mass: 352.10929275
• SMILES: S(=O)(=O)(N1CC2(C(=O)NCCC2)CC1)c1cc(C(=O)O)c(cc1)C
• Canonical SMILES: O=C1NCCCC21CCN(C2)S(=O)(=O)c1ccc(c(c1)C(=O)O)C
• InChI: InChI=1S/C16H20N2O5S/c1-11-3-4-12(9-13(11)14(19)20)24(22,23)18-8-6-16(10-18)5-2-7-17-15(16)21/h3-4,9H,2,5-8,10H2,1H3,(H,17,21)(H,19,20)
• InChIKey: ZKVHYUDGIFZTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-({6-oxo-2,7-diazaspiro[4.5]decan-2-yl}sulfonyl)benzoic acid
• IUPAC Traditional name: 2-methyl-5-{6-oxo-2,7-diazaspiro[4.5]decan-2-ylsulfonyl}benzoic acid
• Synonyms: 2-methyl-5-[(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)sulfonyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6255693
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.94482577
• LogD (pH = 7.4): -2.4080815
• Log P: 0.925866
• Molar Refractivity: 88.0229 cm^3
• Polarizability: 34.287594 Å^3
• Polar Surface Area: 103.78 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: 1.11
• LOG S: -2.72
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 2