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

• ChemBase ID: 321676
• Molecular Formular: C14H22N4O3
• Molecular Mass: 294.34948
• Monoisotopic Mass: 294.16919058
• SMILES: N1(C(=O)c2noc(c2)C(C)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1noc(c1)C(C)C)N
• InChI: InChI=1S/C14H22N4O3/c1-4-16-13(19)11-5-9(15)7-18(11)14(20)10-6-12(8(2)3)21-17-10/h6,8-9,11H,4-5,7,15H2,1-3H3,(H,16,19)/t9-,11+/m1/s1
• InChIKey: FHFPOARPYUHAKJ-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.851564
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2162457
• LogD (pH = 7.4): -2.0141616
• Log P: -0.27661043
• Molar Refractivity: 77.9589 cm^3
• Polarizability: 29.571201 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: -2.01
• LOG S: -0.94
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4