(2S,4R)-4-amino-N-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 674286
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: n1c(N2[C@H](C(=O)NC)C[C@H](C2)N)onc1c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1c1onc(n1)c1ccccc1)N
• InChI: InChI=1S/C14H17N5O2/c1-16-13(20)11-7-10(15)8-19(11)14-17-12(18-21-14)9-5-3-2-4-6-9/h2-6,10-11H,7-8,15H2,1H3,(H,16,20)/t10-,11+/m1/s1
• InChIKey: GFTXBQWUGLWUJX-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095055
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8170485
• LogD (pH = 7.4): -0.8209543
• Log P: 1.3430147
• Molar Refractivity: 89.0523 cm^3
• Polarizability: 29.919222 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.67
• LOG S: -2.03
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 3