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

• ChemBase ID: 769002
• Molecular Formular: C16H21NO6S
• Molecular Mass: 355.40604
• Monoisotopic Mass: 355.1089584
• SMILES: S(=O)(=O)(c1cc(C(=O)O)ccc1C)N1CCC2([C@@H](C[C@@H]2O)O)CC1
• Canonical SMILES: O[C@@H]1C[C@@H](C21CCN(CC2)S(=O)(=O)c1cc(ccc1C)C(=O)O)O
• InChI: InChI=1S/C16H21NO6S/c1-10-2-3-11(15(20)21)8-12(10)24(22,23)17-6-4-16(5-7-17)13(18)9-14(16)19/h2-3,8,13-14,18-19H,4-7,9H2,1H3,(H,20,21)/t13-,14+
• InChIKey: BARUPKNACPZWOY-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9745727
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.452417
• LogD (pH = 7.4): -3.0919805
• Log P: 0.081491984
• Molar Refractivity: 87.2586 cm^3
• Polarizability: 34.339108 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: 1.35
• LOG S: -2.94
• Polar Surface Area: 115.14 Å^2
• Rotatable Bonds: 2