(3S,4S)-3-[({3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)amino]-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 534343
• Molecular Formular: C19H22FNO5S
• Molecular Mass: 395.4450832
• Monoisotopic Mass: 395.12027203
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NCc1cc(OCc2ccc(F)cc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccc(cc1)F)CN[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C19H22FNO5S/c1-25-18-7-4-14(9-21-16-11-27(23,24)12-17(16)22)8-19(18)26-10-13-2-5-15(20)6-3-13/h2-8,16-17,21-22H,9-12H2,1H3/t16-,17-/m1/s1
• InChIKey: DUEDQPGJLZPCSC-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-[({3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-[({3-[(4-fluorophenyl)methoxy]-4-methoxyphenyl}methyl)amino]-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-({3-[(4-fluorobenzyl)oxy]-4-methoxybenzyl}amino)tetrahydro-3-thiopheneol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.720262
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.733708
• LogD (pH = 7.4): 0.86127305
• Log P: 1.1732161
• Molar Refractivity: 98.2959 cm^3
• Polarizability: 39.471786 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.76
• LOG S: -2.58
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 7