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

• ChemBase ID: 510361
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@H](C2)O)O)Cc1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C16H25N3O2S/c1-2-3-22-16-17-6-11(7-18-16)8-19-9-12-4-14(20)15(21)5-13(12)10-19/h6-7,12-15,20-21H,2-5,8-10H2,1H3/t12-,13+,14-,15-/m0/s1
• InChIKey: ACXVAGVQXSIRKO-XGUBFFRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5861833
• LogD (pH = 7.4): 0.1823458
• Log P: 1.1732202
• Molar Refractivity: 90.2067 cm^3
• Polarizability: 35.023643 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -0.98
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5