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

• ChemBase ID: 609061
• Molecular Formular: C16H26N4O2
• Molecular Mass: 306.40324
• Monoisotopic Mass: 306.20557609
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)Cc1cnc(nc1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C16H26N4O2/c1-2-3-17-16-18-6-11(7-19-16)8-20-9-12-4-14(21)15(22)5-13(12)10-20/h6-7,12-15,21-22H,2-5,8-10H2,1H3,(H,17,18,19)/t12-,13+,14-,15-/m0/s1
• InChIKey: HRQWNUITYHWCDF-XGUBFFRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.892644
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.689018
• LogD (pH = 7.4): -0.9264052
• Log P: 0.121559136
• Molar Refractivity: 87.5924 cm^3
• Polarizability: 33.091305 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.29
• LOG S: -0.18
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 5