4-[(1R,7S)-3-(2-ethylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carbonyl]-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 447315
• Molecular Formular: C19H28N2O5S
• Molecular Mass: 396.50102
• Monoisotopic Mass: 396.17189301
• SMILES: C12C(C(=O)N3CCS(=O)(=O)CC3)[C@H]3O[C@]1(CN(C2=O)CC(CC)CC)C=C3
• Canonical SMILES: CCC(CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N1CCS(=O)(=O)CC1)CC
• InChI: InChI=1S/C19H28N2O5S/c1-3-13(4-2)11-21-12-19-6-5-14(26-19)15(16(19)18(21)23)17(22)20-7-9-27(24,25)10-8-20/h5-6,13-16H,3-4,7-12H2,1-2H3/t14-,15?,16?,19-/m0/s1
• InChIKey: BSPILFCVUUQJCD-QAVIERHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,7S)-3-(2-ethylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[(1R,7S)-3-(2-ethylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carbonyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: (3aR*,6S*)-7-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-2-(2-ethylbutyl)-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.376665
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.41026428
• LogD (pH = 7.4): -0.41026416
• Log P: -0.41026416
• Molar Refractivity: 100.1151 cm^3
• Polarizability: 39.938416 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -2.25
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 5