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

• ChemBase ID: 421524
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](NC(=O)c2nocc2)C1)CC1CCCCC1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1CC1CCCCC1)NC(=O)c1nocc1)CC
• InChI: InChI=1S/C20H32N4O3/c1-3-23(4-2)20(26)18-12-16(21-19(25)17-10-11-27-22-17)14-24(18)13-15-8-6-5-7-9-15/h10-11,15-16,18H,3-9,12-14H2,1-2H3,(H,21,25)/t16-,18+/m1/s1
• InChIKey: MCEXUIYSVWXDOZ-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.421933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49897802
• LogD (pH = 7.4): 1.2593341
• Log P: 1.9230525
• Molar Refractivity: 104.3765 cm^3
• Polarizability: 39.925236 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.25
• LOG S: -3.01
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7