N-{2-[(1R,7S)-4-oxo-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl}acetamide

• ChemBase ID: 384879
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: C12C(C(=O)N3CCSCC3)[C@H]3O[C@]1(CN(C2=O)CCNC(=O)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CCNC(=O)C)O2)N1CCSCC1
• InChI: InChI=1S/C17H23N3O4S/c1-11(21)18-4-5-20-10-17-3-2-12(24-17)13(14(17)16(20)23)15(22)19-6-8-25-9-7-19/h2-3,12-14H,4-10H2,1H3,(H,18,21)/t12-,13?,14?,17-/m0/s1
• InChIKey: UPMHQRHNPAHJME-VWLISTAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(1R,7S)-4-oxo-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-3-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[(1R,7S)-4-oxo-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-en-3-yl]ethyl}acetamide
• Synonyms: N-{2-[(3aR*,6S*)-1-oxo-7-(thiomorpholin-4-ylcarbonyl)-1,6,7,7a-tetrahydro-3a,6-epoxyisoindol-2-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.362604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.82104
• LogD (pH = 7.4): -1.8210399
• Log P: -1.8210399
• Molar Refractivity: 94.3208 cm^3
• Polarizability: 36.354813 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.65
• LOG S: -0.83
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4