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

• ChemBase ID: 735744
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)Cc2ccccc2)[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)Cc1ccccc1)NC(=O)c1[nH]ccc1
• InChI: InChI=1S/C20H24N4O3/c1-2-21-20(27)17-12-15(23-19(26)16-9-6-10-22-16)13-24(17)18(25)11-14-7-4-3-5-8-14/h3-10,15,17,22H,2,11-13H2,1H3,(H,21,27)(H,23,26)/t15-,17-/m0/s1
• InChIKey: SGEMBLCXFNIXHA-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 38.747078 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.780419
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.53900886
• LogD (pH = 7.4): 0.5390088
• Log P: 0.539009
• Molar Refractivity: 101.5456 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 3
• Log P: 1.17
• LOG S: -2.88