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

• ChemBase ID: 360159
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1)CCCc1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCCc1ccccc1)NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C20H27N5O2/c1-2-21-19(26)17-13-16(24-20(27)18-22-10-11-23-18)14-25(17)12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,16-17H,2,6,9,12-14H2,1H3,(H,21,26)(H,22,23)(H,24,27)/t16-,17-/m0/s1
• InChIKey: OWAQBQINOHPWRH-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.861673
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5468408
• LogD (pH = 7.4): 0.96509594
• Log P: 1.1946675
• Molar Refractivity: 104.3168 cm^3
• Polarizability: 39.932117 Å^3
• Polar Surface Area: 90.12 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: 1.2
• LOG S: -2.92
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 8