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

• ChemBase ID: 657127
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncc[nH]2)C1)Cc1ccc(cc1)OC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)OC)NC(=O)c1ncc[nH]1
• InChI: InChI=1S/C19H25N5O3/c1-3-20-18(25)16-10-14(23-19(26)17-21-8-9-22-17)12-24(16)11-13-4-6-15(27-2)7-5-13/h4-9,14,16H,3,10-12H2,1-2H3,(H,20,25)(H,21,22)(H,23,26)/t14-,16-/m0/s1
• InChIKey: XKHDVZWDVMQOHL-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.86077
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.61120045
• LogD (pH = 7.4): 0.26457065
• Log P: 0.30376628
• Molar Refractivity: 101.424 cm^3
• Polarizability: 38.859993 Å^3
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.19
• LOG S: -3.38
• Polar Surface Area: 99.35 Å^2
• Rotatable Bonds: 7