(2S,3S)-2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]-3-methylpentanamide

• ChemBase ID: 637893
• Molecular Formular: C12H20N4O2
• Molecular Mass: 252.3128
• Monoisotopic Mass: 252.1586259
• SMILES: o1c(nnc1C1CCC1)N[C@H](C(=O)N)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)Nc1nnc(o1)C1CCC1)C
• InChI: InChI=1S/C12H20N4O2/c1-3-7(2)9(10(13)17)14-12-16-15-11(18-12)8-5-4-6-8/h7-9H,3-6H2,1-2H3,(H2,13,17)(H,14,16)/t7-,9-/m0/s1
• InChIKey: SOUYMJBAZVBUDG-CBAPKCEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]-3-methylpentanamide
• IUPAC Traditional name: (2S,3S)-2-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]-3-methylpentanamide
• Synonyms: N~2~-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-L-isoleucinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3023973
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0245547
• LogD (pH = 7.4): 0.70471895
• Log P: 1.031012
• Molar Refractivity: 69.0889 cm^3
• Polarizability: 25.453629 Å^3
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.97
• LOG S: -2.1
• Polar Surface Area: 94.04 Å^2
• Rotatable Bonds: 6