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

• ChemBase ID: 607006
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)NCc1sccc1)c1ncccc1)C(=O)O
• Canonical SMILES: O=C(CN1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1)NCc1cccs1
• InChI: InChI=1S/C17H19N3O3S/c21-16(19-8-12-4-3-7-24-12)11-20-9-13(14(10-20)17(22)23)15-5-1-2-6-18-15/h1-7,13-14H,8-11H2,(H,19,21)(H,22,23)/t13-,14-/m1/s1
• InChIKey: FXAORZVMTVLXPP-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7036116
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5933278
• LogD (pH = 7.4): -1.8755065
• Log P: -1.6016965
• Molar Refractivity: 89.8558 cm^3
• Polarizability: 34.96729 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.88
• LOG S: -1.17
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6