1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-{[(2-chlorophenyl)methyl]sulfanyl}ethan-1-one

• ChemBase ID: 448857
• Molecular Formular: C17H20ClNOS
• Molecular Mass: 321.8648
• Monoisotopic Mass: 321.09541295
• SMILES: N1(C(=O)CSCc2c(Cl)cccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CSCc1ccccc1Cl
• InChI: InChI=1S/C17H20ClNOS/c18-16-8-4-3-7-15(16)11-21-12-17(20)19-9-13-5-1-2-6-14(13)10-19/h1-4,7-8,13-14H,5-6,9-12H2/t13-,14+
• InChIKey: HEVCMDTUDDDTKK-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-{[(2-chlorophenyl)methyl]sulfanyl}ethan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-{[(2-chlorophenyl)methyl]sulfanyl}ethanone
• Synonyms: (3aR*,7aS*)-2-{[(2-chlorobenzyl)thio]acetyl}-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.454611
• LogD (pH = 7.4): 3.454611
• Log P: 3.454611
• Molar Refractivity: 91.2067 cm^3
• Polarizability: 35.02156 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 3.97
• LOG S: -4.94
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 4