(1R,3S)-7-(2-methoxybenzenesulfonyl)-7-azaspiro[3.5]nonane-1,3-diol

• ChemBase ID: 457222
• Molecular Formular: C15H21NO5S
• Molecular Mass: 327.39594
• Monoisotopic Mass: 327.11404378
• SMILES: S(=O)(=O)(c1c(OC)cccc1)N1CCC2([C@H](C[C@H]2O)O)CC1
• Canonical SMILES: COc1ccccc1S(=O)(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2O
• InChI: InChI=1S/C15H21NO5S/c1-21-11-4-2-3-5-12(11)22(19,20)16-8-6-15(7-9-16)13(17)10-14(15)18/h2-5,13-14,17-18H,6-10H2,1H3/t13-,14+
• InChIKey: HWSCTWQCUUAVJB-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S)-7-(2-methoxybenzenesulfonyl)-7-azaspiro[3.5]nonane-1,3-diol
• IUPAC Traditional name: (1R,3S)-7-(2-methoxybenzenesulfonyl)-7-azaspiro[3.5]nonane-1,3-diol
• Synonyms: (1R*,3S*)-7-[(2-methoxyphenyl)sulfonyl]-7-azaspiro[3.5]nonane-1,3-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.381609
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.24718358
• LogD (pH = 7.4): -0.24718362
• Log P: -0.24718358
• Molar Refractivity: 81.4244 cm^3
• Polarizability: 32.708145 Å^3
• Polar Surface Area: 87.07 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: 0.73
• LOG S: -2.21
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 2