(3S,4R)-4-(4-fluorophenyl)-1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 365739
• Molecular Formular: C18H19FN2O3S
• Molecular Mass: 362.4184632
• Monoisotopic Mass: 362.1100417
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NCc1sccc1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F)NCc1cccs1
• InChI: InChI=1S/C18H19FN2O3S/c19-13-5-3-12(4-6-13)15-9-21(10-16(15)18(23)24)11-17(22)20-8-14-2-1-7-25-14/h1-7,15-16H,8-11H2,(H,20,22)(H,23,24)/t15-,16+/m0/s1
• InChIKey: LLTSCPPRIHUZAL-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(4-fluorophenyl)-1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(4-fluorophenyl)-1-{[(thiophen-2-ylmethyl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(4-fluorophenyl)-1-{2-oxo-2-[(2-thienylmethyl)amino]ethyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.802083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.45154443
• LogD (pH = 7.4): -0.6356873
• Log P: -0.45347893
• Molar Refractivity: 92.704 cm^3
• Polarizability: 35.55892 Å^3
• Polar Surface Area: 69.64 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: 2.42
• LOG S: -3.91
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6