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

• ChemBase ID: 506416
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: n1(ncc(c1)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)c1cc(ccc1)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1cnn(c1)c1cccc(c1)C
• InChI: InChI=1S/C19H25N3O2/c1-13-3-2-4-17(5-13)22-10-14(8-20-22)9-21-11-15-6-18(23)19(24)7-16(15)12-21/h2-5,8,10,15-16,18-19,23-24H,6-7,9,11-12H2,1H3/t15-,16+,18+,19-
• InChIKey: CPKXGISSCFWDEV-XHVUQVIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.194652
• LogD (pH = 7.4): 0.5682244
• Log P: 1.6134149
• Molar Refractivity: 94.9186 cm^3
• Polarizability: 37.049053 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.0
• LOG S: -1.43
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 3