(2S,3R)-2-({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)-3-hydroxybutanamide

• ChemBase ID: 557197
• Molecular Formular: C13H19N5O3
• Molecular Mass: 293.32166
• Monoisotopic Mass: 293.14878949
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN[C@H](C(=O)N)[C@H](O)C
• Canonical SMILES: C[C@H]([C@@H](C(=O)N)NCc1nnc(o1)c1ccc(n1C)C)O
• InChI: InChI=1S/C13H19N5O3/c1-7-4-5-9(18(7)3)13-17-16-10(21-13)6-15-11(8(2)19)12(14)20/h4-5,8,11,15,19H,6H2,1-3H3,(H2,14,20)/t8-,11+/m1/s1
• InChIKey: UMOFPFBQCSLOIK-KCJUWKMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)-3-hydroxybutanamide
• IUPAC Traditional name: (2S,3R)-2-({[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)-3-hydroxybutanamide
• Synonyms: (2S,3R)-2-({[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}amino)-3-hydroxybutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597808
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.8371776
• LogD (pH = 7.4): -1.3673822
• Log P: -1.3564363
• Molar Refractivity: 87.7061 cm^3
• Polarizability: 29.563913 Å^3
• Polar Surface Area: 119.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.85
• LOG S: -1.07
• Polar Surface Area: 119.2 Å^2
• Rotatable Bonds: 6