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

• ChemBase ID: 369555
• Molecular Formular: C16H21NO3S
• Molecular Mass: 307.40784
• Monoisotopic Mass: 307.12421454
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CC=CC2)CCOc1ccccc1
• Canonical SMILES: O=S(=O)(N1C[C@@H]2[C@H](C1)CC=CC2)CCOc1ccccc1
• InChI: InChI=1S/C16H21NO3S/c18-21(19,11-10-20-16-8-2-1-3-9-16)17-12-14-6-4-5-7-15(14)13-17/h1-5,8-9,14-15H,6-7,10-13H2/t14-,15+
• InChIKey: CNIZUIVORWHBJZ-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9075743
• LogD (pH = 7.4): 1.9075743
• Log P: 1.9075743
• Molar Refractivity: 83.5369 cm^3
• Polarizability: 33.034733 Å^3
• Polar Surface Area: 46.61 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: 3.45
• LOG S: -4.39
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4