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

• ChemBase ID: 618594
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)Cc1ccncc1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1ccncc1
• InChI: InChI=1S/C14H20N2O2/c17-13-5-11-8-16(9-12(11)6-14(13)18)7-10-1-3-15-4-2-10/h1-4,11-14,17-18H,5-9H2/t11-,12+,13-,14-/m0/s1
• InChIKey: VIBHFKAEOIYDGP-CRWXNKLISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.182701
• LogD (pH = 7.4): -1.4380959
• Log P: -0.20349742
• Molar Refractivity: 69.3588 cm^3
• Polarizability: 27.307175 Å^3
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.84
• LOG S: 0.6
• Polar Surface Area: 56.59 Å^2
• Rotatable Bonds: 2