(3S,4R)-1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase ID: 703057
• Molecular Formular: C20H21NO4S
• Molecular Mass: 371.45004
• Monoisotopic Mass: 371.11912916
• SMILES: N1(C(=O)c2ccc(SCCO)cc2)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H21NO4S/c22-10-11-26-16-8-6-15(7-9-16)19(23)21-12-17(18(13-21)20(24)25)14-4-2-1-3-5-14/h1-9,17-18,22H,10-13H2,(H,24,25)/t17-,18+/m0/s1
• InChIKey: MNQHCRAJUDSBMS-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-4-phenylpyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{4-[(2-hydroxyethyl)thio]benzoyl}-4-phenylpyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.02386
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.74630284
• LogD (pH = 7.4): -0.9123326
• Log P: 2.2328942
• Molar Refractivity: 102.3777 cm^3
• Polarizability: 39.100075 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.59
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 6