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

• ChemBase ID: 317180
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: C12C(C(=O)N(Cc3nnc(o3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1cc(ccc1)C)C=C3
• Canonical SMILES: Cc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C22H24N4O4/c1-13-5-4-6-15(9-13)10-26-12-22-8-7-16(30-22)18(19(22)21(26)28)20(27)25(3)11-17-24-23-14(2)29-17/h4-9,16,18-19H,10-12H2,1-3H3/t16-,18?,19?,22-/m0/s1
• InChIKey: IBVCOACSJJTBTF-PJJFEIACSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[(3-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,7S)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[(3-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (3aR*,6S*)-N-methyl-2-(3-methylbenzyl)-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: 16.345304
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.06402301
• LogD (pH = 7.4): -0.06402294
• Log P: -0.06402294
• Molar Refractivity: 110.5268 cm^3
• Polarizability: 41.394234 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.35
• LOG S: -2.87
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5