(3S,4S)-3-hydroxy-N-[3-(methylsulfanyl)phenyl]-4-(propan-2-yloxy)pyrrolidine-1-carboxamide

• ChemBase ID: 560029
• Molecular Formular: C15H22N2O3S
• Molecular Mass: 310.41178
• Monoisotopic Mass: 310.13511357
• SMILES: N1(C(=O)Nc2cc(SC)ccc2)C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• InChI: InChI=1S/C15H22N2O3S/c1-10(2)20-14-9-17(8-13(14)18)15(19)16-11-5-4-6-12(7-11)21-3/h4-7,10,13-14,18H,8-9H2,1-3H3,(H,16,19)/t13-,14-/m0/s1
• InChIKey: QXIOFKOITBYRBD-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-hydroxy-N-[3-(methylsulfanyl)phenyl]-4-(propan-2-yloxy)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4S)-3-hydroxy-4-isopropoxy-N-[3-(methylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: (3S*,4S*)-3-hydroxy-4-isopropoxy-N-[3-(methylthio)phenyl]pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.070233
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9372946
• LogD (pH = 7.4): 1.9372936
• Log P: 1.9372946
• Molar Refractivity: 86.0246 cm^3
• Polarizability: 32.873123 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.83
• LOG S: -2.17
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4