5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 692453
• Molecular Formular: C18H21N3O4
• Molecular Mass: 343.37704
• Monoisotopic Mass: 343.15320617
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1C[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)c1cc(=O)n([nH]1)c1ccccc1
• InChI: InChI=1S/C18H21N3O4/c22-15-6-11-9-20(10-12(11)7-16(15)23)18(25)14-8-17(24)21(19-14)13-4-2-1-3-5-13/h1-5,8,11-12,15-16,19,22-23H,6-7,9-10H2/t11-,12+,15+,16-
• InChIKey: KGBNSSSWGOUYOJ-CRJCFHLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindole-2-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindole-2-carbonyl]-2-phenyl-1H-pyrazol-3-one
• Synonyms: 5-{[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]carbonyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0140815
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0934812
• LogD (pH = 7.4): -1.7549732
• Log P: -0.55762655
• Molar Refractivity: 102.1518 cm^3
• Polarizability: 34.82847 Å^3
• Polar Surface Area: 93.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.68
• LOG S: -2.43
• Polar Surface Area: 98.56 Å^2
• Rotatable Bonds: 2