(3aR,5R,6S,7aS)-2-(1-propyl-1H-pyrazole-5-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 539701
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C15H23N3O3/c1-2-5-18-12(3-4-16-18)15(21)17-8-10-6-13(19)14(20)7-11(10)9-17/h3-4,10-11,13-14,19-20H,2,5-9H2,1H3/t10-,11+,13+,14-
• InChIKey: GYWQGLGCSMDAAR-VWUVDNNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5R,6S,7aS)-2-(1-propyl-1H-pyrazole-5-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5R,6S,7aS)-2-(2-propylpyrazole-3-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(1-propyl-1H-pyrazol-5-yl)carbonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.40205175
• LogD (pH = 7.4): -0.40203813
• Log P: -0.40203783
• Molar Refractivity: 89.8983 cm^3
• Polarizability: 29.989265 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: -1.66
• LOG S: -1.23
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 3