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

• ChemBase ID: 470964
• Molecular Formular: C18H26N6O3
• Molecular Mass: 374.43744
• Monoisotopic Mass: 374.20663872
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nocc2)C1)Cc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1nocc1
• InChI: InChI=1S/C18H26N6O3/c1-3-7-23-8-6-20-16(23)12-24-11-13(10-15(24)18(26)19-4-2)21-17(25)14-5-9-27-22-14/h5-6,8-9,13,15H,3-4,7,10-12H2,1-2H3,(H,19,26)(H,21,25)/t13-,15-/m0/s1
• InChIKey: AUXWIJGGOREFCT-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4201765
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.55401856
• LogD (pH = 7.4): -0.007588557
• Log P: 0.010461254
• Molar Refractivity: 100.0499 cm^3
• Polarizability: 37.819653 Å^3
• Polar Surface Area: 105.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.86
• LOG S: -2.51
• Polar Surface Area: 105.29 Å^2
• Rotatable Bonds: 8