(1R,5S,6R,7S)-N-ethyl-3-methyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 783676
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: [C@H]12[C@H]([C@H]3O[C@]1(CN(C2=O)C)C=C3)C(=O)N(CCSc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)CCSc1ccccc1
• InChI: InChI=1S/C20H24N2O3S/c1-3-22(11-12-26-14-7-5-4-6-8-14)18(23)16-15-9-10-20(25-15)13-21(2)19(24)17(16)20/h4-10,15-17H,3,11-13H2,1-2H3/t15-,16-,17+,20-/m0/s1
• InChIKey: LZZVSJZFAVUXIA-LJCCNALRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R,7S)-N-ethyl-3-methyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R,7S)-N-ethyl-3-methyl-4-oxo-N-[2-(phenylsulfanyl)ethyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (1R*,5S*,6R*,7S*)-N-ethyl-3-methyl-4-oxo-N-[2-(phenylthio)ethyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.402166
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.322999
• LogD (pH = 7.4): 1.3229991
• Log P: 1.3229991
• Molar Refractivity: 103.3668 cm^3
• Polarizability: 39.842434 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.52
• LOG S: -4.07
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6