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

• ChemBase ID: 319435
• Molecular Formular: C13H21N5O3
• Molecular Mass: 295.33754
• Monoisotopic Mass: 295.16443956
• SMILES: N1(C(=O)Cc2nonc2C)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)Cc1nonc1C
• InChI: InChI=1S/C13H21N5O3/c1-7(2)15-13(20)11-4-9(14)6-18(11)12(19)5-10-8(3)16-21-17-10/h7,9,11H,4-6,14H2,1-3H3,(H,15,20)/t9-,11+/m1/s1
• InChIKey: SDNKNXSNLXXYSG-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.720898
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.5509677
• LogD (pH = 7.4): -3.3491735
• Log P: -1.6112565
• Molar Refractivity: 75.8039 cm^3
• Polarizability: 28.942358 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.46
• LOG S: -1.42
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 4