4-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 845028
• Molecular Formular: C19H24N2O3S
• Molecular Mass: 360.47046
• Monoisotopic Mass: 360.15076364
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)N3C[C@@H]4[C@H](C3)CC=CC4)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1N1CCS(=O)(=O)CC1)N1C[C@@H]2[C@H](C1)CC=CC2
• InChI: InChI=1S/C19H24N2O3S/c22-19(21-13-15-5-1-2-6-16(15)14-21)17-7-3-4-8-18(17)20-9-11-25(23,24)12-10-20/h1-4,7-8,15-16H,5-6,9-14H2/t15-,16+
• InChIKey: FOOCNJFIBRERQK-IYBDPMFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindole-2-carbonyl]phenyl}-1λ^6-thiomorpholine-1,1-dione
• Synonyms: (3aR*,7aS*)-2-[2-(1,1-dioxido-4-thiomorpholinyl)benzoyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.238871
• LogD (pH = 7.4): 1.2388718
• Log P: 1.2388718
• Molar Refractivity: 99.9608 cm^3
• Polarizability: 38.157555 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.11
• LOG S: -3.04
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 2