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

• ChemBase ID: 356630
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: N1(C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)Cc1n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)C
• InChI: InChI=1S/C16H27N3O2/c1-10(2)3-13-6-14(18-17-13)9-19-7-11-4-15(20)16(21)5-12(11)8-19/h6,10-12,15-16,20-21H,3-5,7-9H2,1-2H3,(H,17,18)/t11-,12+,15+,16-
• InChIKey: QKEBLXLLJQMEPJ-CRJCFHLZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.767275
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6198844
• LogD (pH = 7.4): 0.14498588
• Log P: 0.85350233
• Molar Refractivity: 83.5042 cm^3
• Polarizability: 32.30535 Å^3
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.62
• LOG S: -0.86
• Polar Surface Area: 72.38 Å^2
• Rotatable Bonds: 4