(2S,4S)-N-ethyl-4-[5-(hydroxymethyl)furan-2-amido]-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 340783
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2oc(cc2)CO)C1)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)c1ccc(o1)CO
• InChI: InChI=1S/C17H22N4O4S/c1-2-18-16(23)13-7-11(8-21(13)9-15-19-5-6-26-15)20-17(24)14-4-3-12(10-22)25-14/h3-6,11,13,22H,2,7-10H2,1H3,(H,18,23)(H,20,24)/t11-,13-/m0/s1
• InChIKey: SRARMJFONYTFTG-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-[5-(hydroxymethyl)furan-2-amido]-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-[5-(hydroxymethyl)furan-2-amido]-1-(1,3-thiazol-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[5-(hydroxymethyl)-2-furoyl]amino}-1-(1,3-thiazol-2-ylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.425503
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.94404864
• LogD (pH = 7.4): -0.8540574
• Log P: -0.8527801
• Molar Refractivity: 96.1485 cm^3
• Polarizability: 36.72964 Å^3
• Polar Surface Area: 107.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.47
• LOG S: -2.87
• Polar Surface Area: 107.7 Å^2
• Rotatable Bonds: 7