N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 407394
• Molecular Formular: C17H24N6O3
• Molecular Mass: 360.41086
• Monoisotopic Mass: 360.19098866
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](NC(=O)c2nocc2)C1)Cc1ncc[nH]1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1Cc1[nH]ccn1)NC(=O)c1ccon1)CC
• InChI: InChI=1S/C17H24N6O3/c1-3-22(4-2)17(25)14-9-12(20-16(24)13-5-8-26-21-13)10-23(14)11-15-18-6-7-19-15/h5-8,12,14H,3-4,9-11H2,1-2H3,(H,18,19)(H,20,24)/t12-,14-/m0/s1
• InChIKey: BTOQAZGGGOUYAW-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(diethylcarbamoyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
• Synonyms: (4S)-N,N-diethyl-1-(1H-imidazol-2-ylmethyl)-4-[(isoxazol-3-ylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.207909
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1719025
• LogD (pH = 7.4): -0.5385692
• Log P: -0.5120611
• Molar Refractivity: 95.5259 cm^3
• Polarizability: 36.067516 Å^3
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.32
• LOG S: -2.0
• Polar Surface Area: 107.36 Å^2
• Rotatable Bonds: 7