(2S,4R)-4-amino-N-ethyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 638261
• Molecular Formular: C13H20N4O3
• Molecular Mass: 280.3229
• Monoisotopic Mass: 280.15354052
• SMILES: N1(C(=O)Cc2onc(c2)C)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1onc(c1)C)N
• InChI: InChI=1S/C13H20N4O3/c1-3-15-13(19)11-5-9(14)7-17(11)12(18)6-10-4-8(2)16-20-10/h4,9,11H,3,5-7,14H2,1-2H3,(H,15,19)/t9-,11+/m1/s1
• InChIKey: RPDMNBBBQOQYLK-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-[(3-methylisoxazol-5-yl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834953
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.6576967
• LogD (pH = 7.4): -3.4558976
• Log P: -1.7179806
• Molar Refractivity: 72.706 cm^3
• Polarizability: 27.936584 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: -1.47
• LOG S: -1.3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4