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

• ChemBase ID: 480508
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: c1(n2c(nc1c1ccccc1)nccc2)CN1C[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)Cc1c(nc2n1cccn2)c1ccccc1
• InChI: InChI=1S/C21H24N4O2/c26-18-9-15-11-24(12-16(15)10-19(18)27)13-17-20(14-5-2-1-3-6-14)23-21-22-7-4-8-25(17)21/h1-8,15-16,18-19,26-27H,9-13H2/t15-,16+,18-,19-/m0/s1
• InChIKey: SJJZNGGYXIPZKI-NBMJBFSESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5921273
• LogD (pH = 7.4): 0.16197386
• Log P: 0.8013009
• Molar Refractivity: 104.889 cm^3
• Polarizability: 41.242725 Å^3
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -1.4
• Polar Surface Area: 73.89 Å^2
• Rotatable Bonds: 3