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

• ChemBase ID: 845761
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C12C(C(=O)N(Cc3n(ccn3)C)C)[C@H]3O[C@]1(CN(C2=O)CC(C)(C)C)C=C3
• Canonical SMILES: O=C(C1[C@@H]2C=C[C@]3(C1C(=O)N(C3)CC(C)(C)C)O2)N(Cc1nccn1C)C
• InChI: InChI=1S/C20H28N4O3/c1-19(2,3)11-24-12-20-7-6-13(27-20)15(16(20)18(24)26)17(25)23(5)10-14-21-8-9-22(14)4/h6-9,13,15-16H,10-12H2,1-5H3/t13-,15?,16?,20-/m0/s1
• InChIKey: CSHWNWXWVRXOPL-YPDVSMPASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.37267
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.22777635
• LogD (pH = 7.4): 0.30340707
• Log P: 0.32108817
• Molar Refractivity: 101.5005 cm^3
• Polarizability: 39.078835 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -3.23
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5