(2S,4S)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 835131
• Molecular Formular: C19H23N3O3S
• Molecular Mass: 373.46922
• Monoisotopic Mass: 373.14601261
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2sccc2)C1)Cc1cc(O)ccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)O)NC(=O)c1cccs1
• InChI: InChI=1S/C19H23N3O3S/c1-2-20-18(24)16-10-14(21-19(25)17-7-4-8-26-17)12-22(16)11-13-5-3-6-15(23)9-13/h3-9,14,16,23H,2,10-12H2,1H3,(H,20,24)(H,21,25)/t14-,16-/m0/s1
• InChIKey: YEEDLBPYGGFOGF-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-[(3-hydroxyphenyl)methyl]-4-(thiophene-2-amido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-1-(3-hydroxybenzyl)-4-[(2-thienylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.4162035
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2989057
• LogD (pH = 7.4): 1.7953222
• Log P: 1.8116788
• Molar Refractivity: 101.3996 cm^3
• Polarizability: 38.789185 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.64
• LOG S: -1.89
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6