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

• ChemBase ID: 763511
• Molecular Formular: C21H21FN4O4
• Molecular Mass: 412.4142432
• Monoisotopic Mass: 412.15468339
• SMILES: C12C(=O)N(C[C@@]32O[C@H](C1C(=O)N(CCc1nc(on1)C)C)C=C3)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)N1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCc1noc(n1)C)C
• InChI: InChI=1S/C21H21FN4O4/c1-12-23-16(24-30-12)8-10-25(2)19(27)17-15-7-9-21(29-15)11-26(20(28)18(17)21)14-5-3-13(22)4-6-14/h3-7,9,15,17-18H,8,10-11H2,1-2H3/t15-,17?,18?,21-/m0/s1
• InChIKey: SSFULABKSIKZJJ-NSUOALMASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.108647
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9458147
• LogD (pH = 7.4): 0.94581395
• Log P: 0.9458148
• Molar Refractivity: 105.4406 cm^3
• Polarizability: 39.373806 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: 1.2
• LOG S: -3.44
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5