(3aR,5S,6S,7aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 386614
• Molecular Formular: C15H20F3N3O2
• Molecular Mass: 331.3334096
• Monoisotopic Mass: 331.15076156
• SMILES: N1(c2nc(ccn2)CCC(F)(F)F)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)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H20F3N3O2/c16-15(17,18)3-1-11-2-4-19-14(20-11)21-7-9-5-12(22)13(23)6-10(9)8-21/h2,4,9-10,12-13,22-23H,1,3,5-8H2/t9-,10+,12-,13-/m0/s1
• InChIKey: UHEHRLJTWXBLQJ-LFSVMHDDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[4-(3,3,3-trifluoropropyl)-2-pyrimidinyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Polarizability: 29.06043 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.8972
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3926111
• LogD (pH = 7.4): 1.4026048
• Log P: 1.4027339
• Molar Refractivity: 78.6146 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -2.63