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

• ChemBase ID: 387472
• Molecular Formular: C15H24ClN3O2
• Molecular Mass: 313.82296
• Monoisotopic Mass: 313.1557047
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• Canonical SMILES: CCc1nn(c(c1CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)Cl)C
• InChI: InChI=1S/C15H24ClN3O2/c1-3-12-11(15(16)18(2)17-12)8-19-6-9-4-13(20)14(21)5-10(9)7-19/h9-10,13-14,20-21H,3-8H2,1-2H3/t9-,10+,13+,14-
• InChIKey: NOJOUQKTEIAKRQ-DHPDLVEQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(5-chloro-3-ethyl-1-methyl-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): -2.0879796
• LogD (pH = 7.4): -0.31439438
• Log P: 0.5929964
• Molar Refractivity: 94.4434 cm^3
• Polarizability: 32.322773 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: 0.48
• LOG S: -0.89
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 3