(3aR,5R,6S,7aS)-2-(4-butylbenzenesulfonyl)-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 314049
• Molecular Formular: C18H27NO4S
• Molecular Mass: 353.47628
• Monoisotopic Mass: 353.16607935
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)S(=O)(=O)N1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C18H27NO4S/c1-2-3-4-13-5-7-16(8-6-13)24(22,23)19-11-14-9-17(20)18(21)10-15(14)12-19/h5-8,14-15,17-18,20-21H,2-4,9-12H2,1H3/t14-,15+,17+,18-
• InChIKey: ZPTRBRHWARATPT-YJEJQGFLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897153
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9732885
• LogD (pH = 7.4): 1.9732884
• Log P: 1.9732885
• Molar Refractivity: 93.7685 cm^3
• Polarizability: 37.42151 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -3.99
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 4