N-[(3S,5S)-5-(ethylcarbamoyl)-1-(4-methylpent-3-en-1-yl)pyrrolidin-3-yl]-1H-imidazole-2-carboxamide

• ChemBase ID: 379566
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1)CCC=C(C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1CCC=C(C)C)NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C17H27N5O2/c1-4-18-16(23)14-10-13(11-22(14)9-5-6-12(2)3)21-17(24)15-19-7-8-20-15/h6-8,13-14H,4-5,9-11H2,1-3H3,(H,18,23)(H,19,20)(H,21,24)/t13-,14-/m0/s1
• InChIKey: CEBPSEJVLMWDBT-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86182
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4100417
• LogD (pH = 7.4): 0.13291632
• Log P: 0.38687173
• Molar Refractivity: 94.2214 cm^3
• Polarizability: 35.706116 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.57
• LOG S: -2.97
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 7