(1R,5S,6R,7S)-N,3-dimethyl-4-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 795005
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: [C@H]12[C@@H](C(=O)N(Cc3cn(nc3)c3ccccc3)C)[C@H]3O[C@]1(CN(C2=O)C)C=C3
• Canonical SMILES: O=C([C@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)C)O2)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H22N4O3/c1-23(11-14-10-22-25(12-14)15-6-4-3-5-7-15)19(26)17-16-8-9-21(28-16)13-24(2)20(27)18(17)21/h3-10,12,16-18H,11,13H2,1-2H3/t16-,17-,18+,21-/m0/s1
• InChIKey: MWBQEVDTXLIJLA-UGNRZPKXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R,7S)-N,3-dimethyl-4-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R,7S)-N,3-dimethyl-4-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• Synonyms: (1R*,5S*,6R*,7S*)-N,3-dimethyl-4-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-10-oxa-3-azatricyclo[5.2.1.0~1,5~]dec-8-ene-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.400898
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6061987
• LogD (pH = 7.4): 0.6062297
• Log P: 0.60623014
• Molar Refractivity: 104.5414 cm^3
• Polarizability: 40.188915 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -2.96
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 4