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

• ChemBase ID: 679917
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)Cc1cnc(c2c3c(ccc2)cccc3)nc1
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C23H25N3O2/c27-21-8-17-13-26(14-18(17)9-22(21)28)12-15-10-24-23(25-11-15)20-7-3-5-16-4-1-2-6-19(16)20/h1-7,10-11,17-18,21-22,27-28H,8-9,12-14H2/t17-,18+,21+,22-
• InChIKey: UJONANRBAULLJG-MTIDIVMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-{[2-(1-naphthyl)-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): -0.42949033
• LogD (pH = 7.4): 1.3543357
• Log P: 2.443005
• Molar Refractivity: 120.0413 cm^3
• Polarizability: 44.245964 Å^3
• Polar Surface Area: 69.48 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: 1.98
• LOG S: -2.62
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 3