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

• ChemBase ID: 746663
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c1(c(n[nH]c1)c1ccccc1)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[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c22-16-6-13-9-21(10-14(13)7-17(16)23)11-15-8-19-20-18(15)12-4-2-1-3-5-12/h1-5,8,13-14,16-17,22-23H,6-7,9-11H2,(H,19,20)/t13-,14+,16-,17-/m0/s1
• InChIKey: ROWNNMIRVORPGA-FSDCSDTHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.795442
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4291308
• LogD (pH = 7.4): 0.33728066
• Log P: 1.3514347
• Molar Refractivity: 89.9673 cm^3
• Polarizability: 35.970627 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.65
• LOG S: -1.03
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 3