(3aR,5R,6S,7aS)-2-[(4-methanesulfonylphenyl)methyl]-octahydro-1H-isoindole-5,6-diol

• ChemBase ID: 436700
• Molecular Formular: C16H23NO4S
• Molecular Mass: 325.42312
• Monoisotopic Mass: 325.13477922
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@@H]3[C@H](C2)C[C@H]([C@H](C3)O)O)cc1)C
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H23NO4S/c1-22(20,21)14-4-2-11(3-5-14)8-17-9-12-6-15(18)16(19)7-13(12)10-17/h2-5,12-13,15-16,18-19H,6-10H2,1H3/t12-,13+,15+,16-
• InChIKey: REWSDCHLMCOYHE-UPUJQMMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.897221
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5329555
• LogD (pH = 7.4): -0.25838485
• Log P: -0.14551646
• Molar Refractivity: 85.5193 cm^3
• Polarizability: 34.203144 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.07
• LOG S: 0.35
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3