(3aR,5S,6S,7aS)-2-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 745321
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)Cc1ccc(Cn2nccc2)cc1
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H25N3O2/c23-18-8-16-12-21(13-17(16)9-19(18)24)10-14-2-4-15(5-3-14)11-22-7-1-6-20-22/h1-7,16-19,23-24H,8-13H2/t16-,17+,18-,19-/m0/s1
• InChIKey: JEEPJMOXPOLSQW-RDGPPVDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-{[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-{[4-(pyrazol-1-ylmethyl)phenyl]methyl}-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[4-(1H-pyrazol-1-ylmethyl)benzyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7962545
• LogD (pH = 7.4): -0.06767598
• Log P: 1.1665082
• Molar Refractivity: 105.0317 cm^3
• Polarizability: 36.36669 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.21
• LOG S: -0.76
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4