(3aR,5S,6S,7aS)-2-[(2-aminopyridin-3-yl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 351558
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: N1(Cc2c(nccc2)N)C[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)Cc1cccnc1N
• InChI: InChI=1S/C14H21N3O2/c15-14-9(2-1-3-16-14)6-17-7-10-4-12(18)13(19)5-11(10)8-17/h1-3,10-13,18-19H,4-8H2,(H2,15,16)/t10-,11+,12-,13-/m0/s1
• InChIKey: ZQYUUPNWHQTFIW-RNJOBUHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[(2-aminopyridin-3-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[(2-aminopyridin-3-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(2-aminopyridin-3-yl)methyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4500153
• LogD (pH = 7.4): -1.6822487
• Log P: -0.43796587
• Molar Refractivity: 74.3727 cm^3
• Polarizability: 28.453768 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.95
• LOG S: 0.58
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 2