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

• ChemBase ID: 351513
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: c1(N2C[C@@H]3[C@H](C2)C[C@@H]([C@H](C3)O)O)nc(nc(n2nccc2)c1)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)c1nc(C)nc(c1)n1cccn1
• InChI: InChI=1S/C16H21N5O2/c1-10-18-15(7-16(19-10)21-4-2-3-17-21)20-8-11-5-13(22)14(23)6-12(11)9-20/h2-4,7,11-14,22-23H,5-6,8-9H2,1H3/t11-,12+,13-,14-/m0/s1
• InChIKey: DONAGIKNTRWCKF-CRWXNKLISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897201
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.072912335
• LogD (pH = 7.4): 1.0400264
• Log P: 1.1162719
• Molar Refractivity: 87.679 cm^3
• Polarizability: 32.39861 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -1.9
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 2