1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one

• ChemBase ID: 348525
• Molecular Formular: C11H17N3O4
• Molecular Mass: 255.27038
• Monoisotopic Mass: 255.12190604
• SMILES: c1(CC(=O)N2C[C@@H]([C@](CC2)(O)C)O)nonc1C
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)Cc1nonc1C
• InChI: InChI=1S/C11H17N3O4/c1-7-8(13-18-12-7)5-10(16)14-4-3-11(2,17)9(15)6-14/h9,15,17H,3-6H2,1-2H3/t9-,11-/m0/s1
• InChIKey: SMCOGVCLXZJGKO-ONGXEEELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
• Synonyms: (3S*,4S*)-4-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466517
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.734189
• LogD (pH = 7.4): -1.7341894
• Log P: -1.734189
• Molar Refractivity: 63.0309 cm^3
• Polarizability: 23.827017 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.26
• LOG S: -1.3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 2