(3aR,7aS)-2-(2-phenylmethanesulfonylbenzoyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole

• ChemBase ID: 489387
• Molecular Formular: C22H23NO3S
• Molecular Mass: 381.48792
• Monoisotopic Mass: 381.1398646
• SMILES: S(=O)(=O)(c1c(C(=O)N2C[C@H]3[C@@H](C2)CC=CC3)cccc1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccccc1S(=O)(=O)Cc1ccccc1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C22H23NO3S/c24-22(23-14-18-10-4-5-11-19(18)15-23)20-12-6-7-13-21(20)27(25,26)16-17-8-2-1-3-9-17/h1-9,12-13,18-19H,10-11,14-16H2/t18-,19+
• InChIKey: RWKAEHSCQRDFRA-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2-(2-phenylmethanesulfonylbenzoyl)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
• IUPAC Traditional name: (3aR,7aS)-2-(2-phenylmethanesulfonylbenzoyl)-1,3,3a,4,7,7a-hexahydroisoindole
• Synonyms: (3aR*,7aS*)-2-[2-(benzylsulfonyl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.060837
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1874418
• LogD (pH = 7.4): 3.187442
• Log P: 3.187442
• Molar Refractivity: 108.4636 cm^3
• Polarizability: 41.762436 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.28
• LOG S: -3.93
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 4