N-{3-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}methanesulfonamide

• ChemBase ID: 648363
• Molecular Formular: C14H26N2O6S
• Molecular Mass: 350.43104
• Monoisotopic Mass: 350.15115756
• SMILES: S(=O)(=O)(NCCC(=O)N1CCC2([C@@H](C[C@@H]2OCCO)O)CC1)C
• Canonical SMILES: OCCO[C@H]1C[C@H](C21CCN(CC2)C(=O)CCNS(=O)(=O)C)O
• InChI: InChI=1S/C14H26N2O6S/c1-23(20,21)15-5-2-13(19)16-6-3-14(4-7-16)11(18)10-12(14)22-9-8-17/h11-12,15,17-18H,2-10H2,1H3/t11-,12+/m1/s1
• InChIKey: YMLSUDUMBUHOKK-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}methanesulfonamide
• IUPAC Traditional name: N-{3-[(1R,3S)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]nonan-7-yl]-3-oxopropyl}methanesulfonamide
• Synonyms: N-{3-[(1R*,3S*)-1-hydroxy-3-(2-hydroxyethoxy)-7-azaspiro[3.5]non-7-yl]-3-oxopropyl}methanesulfonamide (non-preferred name)

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: -2.08
• LOG S: -1.29
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 3

JChem

• Molar Refractivity: 83.3586 cm^3
• Polarizability: 33.68943 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.217825
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.119285
• LogD (pH = 7.4): -3.119343
• Log P: -3.1192844