(3aR,5R,6S,7aS)-5,6-dihydroxy-N-(4-methanesulfonylphenyl)-octahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 639779
• Molecular Formular: C16H22N2O5S
• Molecular Mass: 354.42128
• Monoisotopic Mass: 354.12494281
• SMILES: N1(C(=O)Nc2ccc(S(=O)(=O)C)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)Nc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H22N2O5S/c1-24(22,23)13-4-2-12(3-5-13)17-16(21)18-8-10-6-14(19)15(20)7-11(10)9-18/h2-5,10-11,14-15,19-20H,6-9H2,1H3,(H,17,21)/t10-,11+,14+,15-
• InChIKey: NWJJQBURKVTFCD-AGCIHXOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.547685
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7353963
• LogD (pH = 7.4): -0.7353992
• Log P: -0.73539627
• Molar Refractivity: 90.3097 cm^3
• Polarizability: 35.08609 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.02
• LOG S: -2.22
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 2