(2S,4R)-4-amino-1-(5-phenyl-1,2-oxazole-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 830638
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: N1(C(=O)c2noc(c2)c2ccccc2)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C(=O)c1noc(c1)c1ccccc1)N)C
• InChI: InChI=1S/C18H22N4O3/c1-11(2)20-17(23)15-8-13(19)10-22(15)18(24)14-9-16(25-21-14)12-6-4-3-5-7-12/h3-7,9,11,13,15H,8,10,19H2,1-2H3,(H,20,23)/t13-,15+/m1/s1
• InChIKey: MTSRELHGPTXFNK-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(5-phenyl-1,2-oxazole-3-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-(5-phenyl-1,2-oxazole-3-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-[(5-phenylisoxazol-3-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8946295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3195007
• LogD (pH = 7.4): -1.1174166
• Log P: 0.62013453
• Molar Refractivity: 93.2461 cm^3
• Polarizability: 36.850025 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.1
• LOG S: -2.07
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4