N-[(3R,5S)-1-cyclopentanecarbonyl-5-(diethylcarbamoyl)pyrrolidin-3-yl]-1,2-oxazole-5-carboxamide

• ChemBase ID: 830999
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2oncc2)C1)C(=O)C1CCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)C1CCCC1)NC(=O)c1ccno1)CC
• InChI: InChI=1S/C19H28N4O4/c1-3-22(4-2)19(26)15-11-14(21-17(24)16-9-10-20-27-16)12-23(15)18(25)13-7-5-6-8-13/h9-10,13-15H,3-8,11-12H2,1-2H3,(H,21,24)/t14-,15+/m1/s1
• InChIKey: BSXOBCMTVSTZCT-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.548913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.23874724
• LogD (pH = 7.4): 0.23872069
• Log P: 0.238748
• Molar Refractivity: 99.7534 cm^3
• Polarizability: 37.83125 Å^3
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.4
• LOG S: -2.91
• Polar Surface Area: 95.75 Å^2
• Rotatable Bonds: 6