1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 499318
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: N1(C(=O)C(Cn2nccc2)C)C[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)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C15H23N3O3/c1-10(7-18-4-2-3-16-18)15(21)17-8-11-5-13(19)14(20)6-12(11)9-17/h2-4,10-14,19-20H,5-9H2,1H3/t10?,11-,12+,13-,14-/m0/s1
• InChIKey: BKNYXBQSDGUXFR-GTGGMXTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-methyl-3-(pyrazol-1-yl)propan-1-one
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6011043
• LogD (pH = 7.4): -0.6009717
• Log P: -0.60096985
• Molar Refractivity: 88.8505 cm^3
• Polarizability: 30.268368 Å^3
• Polar Surface Area: 78.59 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: -0.57
• LOG S: -2.16
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3