methyl (2S,4R)-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-4-hydroxypyrrolidine-2-carboxylate

• ChemBase ID: 640828
• Molecular Formular: C16H20FNO4S
• Molecular Mass: 341.3977032
• Monoisotopic Mass: 341.10970735
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)O)C(=O)CCSCc1ccc(F)cc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)CCSCc1ccc(cc1)F)O
• InChI: InChI=1S/C16H20FNO4S/c1-22-16(21)14-8-13(19)9-18(14)15(20)6-7-23-10-11-2-4-12(17)5-3-11/h2-5,13-14,19H,6-10H2,1H3/t13-,14+/m1/s1
• InChIKey: ADXWDZROHBXJAU-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-4-hydroxypyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-(3-{[(4-fluorophenyl)methyl]sulfanyl}propanoyl)-4-hydroxypyrrolidine-2-carboxylate
• Synonyms: methyl (2S*,4R*)-1-{3-[(4-fluorobenzyl)thio]propanoyl}-4-hydroxypyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.794715
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3325377
• LogD (pH = 7.4): 1.3325377
• Log P: 1.3325377
• Molar Refractivity: 85.6766 cm^3
• Polarizability: 33.417793 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.69
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 7