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

• ChemBase ID: 827104
• Molecular Formular: C17H27N5O4
• Molecular Mass: 365.42738
• Monoisotopic Mass: 365.20630437
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2n(ccn2)C)C1)C(=O)COCCC
• Canonical SMILES: CCCOCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1nccn1C
• InChI: InChI=1S/C17H27N5O4/c1-4-8-26-11-14(23)22-10-12(9-13(22)16(24)18-5-2)20-17(25)15-19-6-7-21(15)3/h6-7,12-13H,4-5,8-11H2,1-3H3,(H,18,24)(H,20,25)/t12-,13-/m0/s1
• InChIKey: YZARKTXTOYUZQW-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propoxyacetyl)pyrrolidin-3-yl]-1-methyl-1H-imidazole-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(2-propoxyacetyl)pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-{[(1-methyl-1H-imidazol-2-yl)carbonyl]amino}-1-(propoxyacetyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.712554
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1089756
• LogD (pH = 7.4): -1.1072787
• Log P: -1.1072564
• Molar Refractivity: 95.2421 cm^3
• Polarizability: 36.338516 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.34
• LOG S: -2.88
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 8