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

• ChemBase ID: 823227
• Molecular Formular: C17H22N4O5
• Molecular Mass: 362.38038
• Monoisotopic Mass: 362.15901982
• SMILES: C12C(C(=O)N(Cc3nnc(o3)C)C)[C@H]3O[C@]1(CN(C2=O)CCOC)C=C3
• Canonical SMILES: COCCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C17H22N4O5/c1-10-18-19-12(25-10)8-20(2)15(22)13-11-4-5-17(26-11)9-21(6-7-24-3)16(23)14(13)17/h4-5,11,13-14H,6-9H2,1-3H3/t11-,13?,14?,17-/m0/s1
• InChIKey: GZKJBWOSDMOANH-JQLKTRHNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-(2-methoxyethyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,7S)-3-(2-methoxyethyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (3aR*,6S*)-2-(2-methoxyethyl)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.360552
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.348893
• LogD (pH = 7.4): -2.348893
• Log P: -2.348893
• Molar Refractivity: 91.9165 cm^3
• Polarizability: 34.530815 Å^3
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.8
• LOG S: -0.38
• Polar Surface Area: 98.0 Å^2
• Rotatable Bonds: 6