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

• ChemBase ID: 794459
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: n1c(noc1CN(C(=O)[C@H]1NC[C@@H](C1)N)C)c1cnccc1
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)N(Cc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C14H18N6O2/c1-20(14(21)11-5-10(15)7-17-11)8-12-18-13(19-22-12)9-3-2-4-16-6-9/h2-4,6,10-11,17H,5,7-8,15H2,1H3/t10-,11+/m1/s1
• InChIKey: YGBIWLVDVKQGBT-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -5.4407954
• LogD (pH = 7.4): -3.1726258
• Log P: -0.85497695
• Molar Refractivity: 90.4652 cm^3
• Polarizability: 31.268423 Å^3
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.65
• LOG S: -2.16
• Polar Surface Area: 110.17 Å^2
• Rotatable Bonds: 4