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

• ChemBase ID: 401556
• Molecular Formular: C22H30N4O4
• Molecular Mass: 414.498
• Monoisotopic Mass: 414.22670546
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(Cc1nc(on1)C1CCC1)C)C=C3)C(CC)CC
• Canonical SMILES: CCC(N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1noc(n1)C1CCC1)C)CC
• InChI: InChI=1S/C22H30N4O4/c1-4-14(5-2)26-12-22-10-9-15(29-22)17(18(22)21(26)28)20(27)25(3)11-16-23-19(30-24-16)13-7-6-8-13/h9-10,13-15,17-18H,4-8,11-12H2,1-3H3/t15-,17?,18?,22-/m0/s1
• InChIKey: IRIZEFWUBINFQZ-FKSFLZPCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354424
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8386207
• LogD (pH = 7.4): 1.8386208
• Log P: 1.8386208
• Molar Refractivity: 110.9628 cm^3
• Polarizability: 42.214943 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.07
• LOG S: -3.07
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 7