(3S,4R)-1-[2-(methylsulfanyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 324501
• Molecular Formular: C14H17NO3S
• Molecular Mass: 279.35468
• Monoisotopic Mass: 279.09291441
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CSC)c1ccccc1)C(=O)O
• Canonical SMILES: CSCC(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H17NO3S/c1-19-9-13(16)15-7-11(12(8-15)14(17)18)10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,17,18)/t11-,12+/m0/s1
• InChIKey: SPUDHUUAYUTWMJ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(methylsulfanyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(methylsulfanyl)acetyl]-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(methylthio)acetyl]-4-phenyl-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.40182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18396087
• LogD (pH = 7.4): -1.5727338
• Log P: 1.3138647
• Molar Refractivity: 74.933 cm^3
• Polarizability: 29.128565 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -2.83
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4