(3aR,5R,6S,7aS)-2-{7-methylthieno[3,2-d]pyrimidin-4-yl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 395533
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c12c(N3C[C@H]4[C@@H](C3)C[C@@H]([C@@H](C4)O)O)ncnc2c(cs1)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)c1ncnc2c1scc2C
• InChI: InChI=1S/C15H19N3O2S/c1-8-6-21-14-13(8)16-7-17-15(14)18-4-9-2-11(19)12(20)3-10(9)5-18/h6-7,9-12,19-20H,2-5H2,1H3/t9-,10+,11+,12-
• InChIKey: GTTPJYHRICTCEI-IWDIQUIJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897201
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6218184
• LogD (pH = 7.4): 1.6269991
• Log P: 1.6270658
• Molar Refractivity: 82.3887 cm^3
• Polarizability: 32.134014 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.81
• LOG S: -2.97
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 1