3-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase ID: 655038
• Molecular Formular: C17H23FN2O5S
• Molecular Mass: 386.4383232
• Monoisotopic Mass: 386.13117107
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCC3([C@@H](C[C@@H]3OCC)O)CC2)c(cc1)F)N
• Canonical SMILES: CCO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1cc(ccc1F)S(=O)(=O)N)O
• InChI: InChI=1S/C17H23FN2O5S/c1-2-25-15-10-14(21)17(15)5-7-20(8-6-17)16(22)12-9-11(26(19,23)24)3-4-13(12)18/h3-4,9,14-15,21H,2,5-8,10H2,1H3,(H2,19,23,24)/t14-,15+/m1/s1
• InChIKey: OCSNTQKLFWNNPA-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC Traditional name: 3-[(1S,3R)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]nonane-7-carbonyl]-4-fluorobenzenesulfonamide
• Synonyms: 3-{[(1S*,3R*)-1-ethoxy-3-hydroxy-7-azaspiro[3.5]non-7-yl]carbonyl}-4-fluorobenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.549694
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.096269965
• LogD (pH = 7.4): -0.09895079
• Log P: -0.096235625
• Molar Refractivity: 93.7558 cm^3
• Polarizability: 36.548557 Å^3
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.86
• LOG S: -2.59
• Polar Surface Area: 109.93 Å^2
• Rotatable Bonds: 4