(3aR,5R,6S,7aS)-2-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 679535
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(c2n(c(cc2)C)C)nnc(o1)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1nnc(o1)c1ccc(n1C)C
• InChI: InChI=1S/C17H24N4O3/c1-10-3-4-13(20(10)2)17-19-18-16(24-17)9-21-7-11-5-14(22)15(23)6-12(11)8-21/h3-4,11-12,14-15,22-23H,5-9H2,1-2H3/t11-,12+,14+,15-
• InChIKey: UZZZHYQRGFEKPW-IKARSPCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-{[5-(1,5-dimethylpyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-{[5-(1,5-dimethyl-1H-pyrrol-2-yl)-1,3,4-oxadiazol-2-yl]methyl}octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7706416
• LogD (pH = 7.4): -1.0374479
• Log P: -0.48332596
• Molar Refractivity: 101.5526 cm^3
• Polarizability: 34.852165 Å^3
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.21
• LOG S: 0.42
• Polar Surface Area: 87.55 Å^2
• Rotatable Bonds: 3