(3aR,5S,6S,7aS)-2-(1-tert-butyl-1H-pyrrole-3-carbonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 716490
• Molecular Formular: C17H26N2O3
• Molecular Mass: 306.39994
• Monoisotopic Mass: 306.1943427
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)C[C@@H]([C@H](C3)O)O)cn(cc1)C(C)(C)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C17H26N2O3/c1-17(2,3)19-5-4-11(10-19)16(22)18-8-12-6-14(20)15(21)7-13(12)9-18/h4-5,10,12-15,20-21H,6-9H2,1-3H3/t12-,13+,14-,15-/m0/s1
• InChIKey: SPGAKIVWXBSMOL-XGUBFFRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,5S,6S,7aS)-2-(1-tert-butyl-1H-pyrrole-3-carbonyl)-octahydro-1H-isoindole-5,6-diol
• IUPAC Traditional name: (3aR,5S,6S,7aS)-2-(1-tert-butylpyrrole-3-carbonyl)-octahydroisoindole-5,6-diol
• Synonyms: (3aR*,5S*,6S*,7aS*)-2-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7282904
• LogD (pH = 7.4): 0.7282903
• Log P: 0.7282905
• Molar Refractivity: 85.3059 cm^3
• Polarizability: 32.68851 Å^3
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.25
• LOG S: -2.53
• Polar Surface Area: 65.7 Å^2
• Rotatable Bonds: 2