(2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(thiophen-2-yl)propanamido]pyrrolidine-2-carboxamide

• ChemBase ID: 493925
• Molecular Formular: C19H25N3O3S
• Molecular Mass: 375.4851
• Monoisotopic Mass: 375.16166268
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCc1sccc1)Cc1cocc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccoc1)NC(=O)CCc1cccs1
• InChI: InChI=1S/C19H25N3O3S/c1-2-20-19(24)17-10-15(12-22(17)11-14-7-8-25-13-14)21-18(23)6-5-16-4-3-9-26-16/h3-4,7-9,13,15,17H,2,5-6,10-12H2,1H3,(H,20,24)(H,21,23)/t15-,17-/m0/s1
• InChIKey: LUVKMSFDMYEJRX-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(thiophen-2-yl)propanamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(furan-3-ylmethyl)-4-[3-(thiophen-2-yl)propanamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(3-furylmethyl)-4-{[3-(2-thienyl)propanoyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.80296916
• LogD (pH = 7.4): 1.6458051
• Log P: 1.6802236
• Molar Refractivity: 100.7385 cm^3
• Polarizability: 38.93889 Å^3
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.83
• LOG S: -2.65
• Polar Surface Area: 74.58 Å^2
• Rotatable Bonds: 8