(3aR,5R,6S,7aS)-2-(4-aminopyrimidin-2-yl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 786341
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: c1(N2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)nc(ccn1)N
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)c1nccc(n1)N
• InChI: InChI=1S/C12H18N4O2/c13-11-1-2-14-12(15-11)16-5-7-3-9(17)10(18)4-8(7)6-16/h1-2,7-10,17-18H,3-6H2,(H2,13,14,15)/t7-,8+,9+,10-
• InChIKey: GEUSXHNPGFRNIE-FIRGSJFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5608934
• LogD (pH = 7.4): -0.48501384
• Log P: -0.2983707
• Molar Refractivity: 69.0258 cm^3
• Polarizability: 25.376528 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.25
• LOG S: -1.24
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 1