(3aR,7aS)-N-benzyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-sulfonamide

• ChemBase ID: 817882
• Molecular Formular: C16H22N2O2S
• Molecular Mass: 306.42308
• Monoisotopic Mass: 306.14019895
• SMILES: S(=O)(=O)(N1C[C@H]2[C@@H](C1)CC=CC2)N(Cc1ccccc1)C
• Canonical SMILES: CN(S(=O)(=O)N1C[C@@H]2[C@H](C1)CC=CC2)Cc1ccccc1
• InChI: InChI=1S/C16H22N2O2S/c1-17(11-14-7-3-2-4-8-14)21(19,20)18-12-15-9-5-6-10-16(15)13-18/h2-8,15-16H,9-13H2,1H3/t15-,16+
• InChIKey: YAXWJWWLYKFQFG-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-benzyl-N-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-sulfonamide
• IUPAC Traditional name: (3aR,7aS)-N-benzyl-N-methyl-1,3,3a,4,7,7a-hexahydroisoindole-2-sulfonamide
• Synonyms: (3aR*,7aS*)-N-benzyl-N-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-sulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8271056
• LogD (pH = 7.4): 1.8271064
• Log P: 1.8271064
• Molar Refractivity: 86.0416 cm^3
• Polarizability: 33.87603 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.04
• LOG S: -3.18
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2