N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide

• ChemBase ID: 561849
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: N1(C(=O)c2sccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ccc2)C)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1cccs1)NC(=O)c1cccn1C
• InChI: InChI=1S/C18H22N4O3S/c1-3-19-16(23)14-10-12(20-17(24)13-6-4-8-21(13)2)11-22(14)18(25)15-7-5-9-26-15/h4-9,12,14H,3,10-11H2,1-2H3,(H,19,23)(H,20,24)/t12-,14-/m0/s1
• InChIKey: IDCWESZWUVZMOL-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-1-methyl-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]-1-methylpyrrole-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[(1-methyl-1H-pyrrol-2-yl)carbonyl]amino}-1-(2-thienylcarbonyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.932336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6954009
• LogD (pH = 7.4): 0.695401
• Log P: 0.695401
• Molar Refractivity: 99.2808 cm^3
• Polarizability: 37.186302 Å^3
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.38
• LOG S: -2.25
• Polar Surface Area: 83.44 Å^2
• Rotatable Bonds: 5