4-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]sulfonyl}benzoic acid

• ChemBase ID: 630822
• Molecular Formular: C15H19NO6S
• Molecular Mass: 341.37946
• Monoisotopic Mass: 341.09330833
• SMILES: S(=O)(=O)(N1CCC2([C@@H](C[C@@H]2O)O)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)S(=O)(=O)c1ccc(cc1)C(=O)O)O
• InChI: InChI=1S/C15H19NO6S/c17-12-9-13(18)15(12)5-7-16(8-6-15)23(21,22)11-3-1-10(2-4-11)14(19)20/h1-4,12-13,17-18H,5-9H2,(H,19,20)/t12-,13+
• InChIKey: BBCGLJHMWKVWSZ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]sulfonyl}benzoic acid
• IUPAC Traditional name: 4-[(1R,3S)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-ylsulfonyl]benzoic acid
• Synonyms: 4-{[(1R*,3S*)-1,3-dihydroxy-7-azaspiro[3.5]non-7-yl]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5343409
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3905654
• LogD (pH = 7.4): -3.796772
• Log P: -0.4319294
• Molar Refractivity: 82.2174 cm^3
• Polarizability: 32.58675 Å^3
• Polar Surface Area: 115.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.64
• LOG S: -2.24
• Polar Surface Area: 115.14 Å^2
• Rotatable Bonds: 2