N-[(3R,5S)-5-(ethylcarbamoyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl]-1H-pyrrole-2-carboxamide

• ChemBase ID: 541063
• Molecular Formular: C19H28N6O2
• Molecular Mass: 372.46462
• Monoisotopic Mass: 372.22737417
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](NC(=O)c2[nH]ccc2)C1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1C[C@@H](C[C@H]1C(=O)NCC)NC(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H28N6O2/c1-3-9-24-10-8-22-17(24)13-25-12-14(11-16(25)19(27)20-4-2)23-18(26)15-6-5-7-21-15/h5-8,10,14,16,21H,3-4,9,11-13H2,1-2H3,(H,20,27)(H,23,26)/t14-,16+/m1/s1
• InChIKey: OOUDMSSOBCIZBC-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.780476
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.32583264
• LogD (pH = 7.4): 0.24096219
• Log P: 0.25995076
• Molar Refractivity: 103.6162 cm^3
• Polarizability: 39.483196 Å^3
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.72
• LOG S: -2.53
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 8