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

• ChemBase ID: 326638
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: c1(c([nH]nc1C)C)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(C)n[nH]c1C
• InChI: InChI=1S/C14H23N3O2/c1-8-12(9(2)16-15-8)7-17-5-10-3-13(18)14(19)4-11(10)6-17/h10-11,13-14,18-19H,3-7H2,1-2H3,(H,15,16)/t10-,11+,13-,14-/m0/s1
• InChIKey: VUVITXMIKCLPSF-XCCSTKFXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.867523
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.2371318
• LogD (pH = 7.4): -1.4860256
• Log P: -0.35070953
• Molar Refractivity: 74.9443 cm^3
• Polarizability: 28.54973 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.33
• LOG S: 0.15
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 2