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

• ChemBase ID: 587741
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)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)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C18H21N3O3/c22-16-7-13-9-21(10-14(13)8-17(16)23)18(24)12-3-1-11(2-4-12)15-5-6-19-20-15/h1-6,13-14,16-17,22-23H,7-10H2,(H,19,20)/t13-,14+,16-,17-/m0/s1
• InChIKey: UJXAPGNPCHMALB-FSDCSDTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-[4-(1H-pyrazol-3-yl)benzoyl]-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-[4-(1H-pyrazol-3-yl)benzoyl]-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[4-(1H-pyrazol-3-yl)benzoyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841293
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7078816
• LogD (pH = 7.4): 0.7080283
• Log P: 0.70803034
• Molar Refractivity: 90.2964 cm^3
• Polarizability: 35.428997 Å^3
• Polar Surface Area: 89.45 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: -0.58
• LOG S: -2.4
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 2