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

• ChemBase ID: 595956
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N1CCS(=O)(=O)CC1)C=C3)C(C)(C)C
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)C(C)(C)C)O2)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H24N2O5S/c1-16(2,3)19-10-17-5-4-11(24-17)12(13(17)15(19)21)14(20)18-6-8-25(22,23)9-7-18/h4-5,11-13H,6-10H2,1-3H3/t11-,12?,13?,17-/m0/s1
• InChIKey: WKYHMYJVOUCHLQ-BNTHPBMZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,7S)-3-tert-butyl-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-tert-butyl-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*)-2-tert-butyl-7-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-2,3,7,7a-tetrahydro-3a,6-epoxyisoindol-1(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.341064
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4897451
• LogD (pH = 7.4): -1.489745
• Log P: -1.489745
• Molar Refractivity: 90.9745 cm^3
• Polarizability: 36.281693 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.18
• LOG S: -1.17
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 2