N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(thiophen-2-yl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 835524
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: N1(C(=O)Cc2sccc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2[nH]ccc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1cccs1)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C18H22N4O3S/c1-2-19-18(25)15-9-12(21-17(24)14-6-3-7-20-14)11-22(15)16(23)10-13-5-4-8-26-13/h3-8,12,15,20H,2,9-11H2,1H3,(H,19,25)(H,21,24)/t12-,15-/m0/s1
• InChIKey: KODCHSPVTZJHHE-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(thiophen-2-yl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(thiophen-2-yl)acetyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(1H-pyrrol-2-ylcarbonyl)amino]-1-(2-thienylacetyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.774721
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.45189026
• LogD (pH = 7.4): 0.45189017
• Log P: 0.45189032
• Molar Refractivity: 98.4355 cm^3
• Polarizability: 37.454556 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.84
• LOG S: -2.65
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6