(3aR,5R,6S,7aS)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 717545
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: c12c(CN3C[C@H]4[C@@H](C3)C[C@@H]([C@@H](C4)O)O)cccc1non2
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1cccc2c1non2
• InChI: InChI=1S/C15H19N3O3/c19-13-4-10-7-18(8-11(10)5-14(13)20)6-9-2-1-3-12-15(9)17-21-16-12/h1-3,10-11,13-14,19-20H,4-8H2/t10-,11+,13+,14-
• InChIKey: MLPGARHGHSKAIE-VWUVDNNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(2,1,3-benzoxadiazol-4-ylmethyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-(2,1,3-benzoxadiazol-4-ylmethyl)octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): -0.7005473
• Log P: 0.36419767
• Molar Refractivity: 77.5925 cm^3
• Polarizability: 30.855656 Å^3
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.8972225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4608965

供应商提供(Chembridge)

• Log P: 0.12
• LOG S: -0.41
• Polar Surface Area: 82.62 Å^2
• Rotatable Bonds: 2
• H Acceptors: 6
• H Donor: 2