(1R,7S)-3-[(2,5-dimethylphenyl)methyl]-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: 508738
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: C12C(C(=O)N(Cc3n(ccn3)C)C)[C@H]3O[C@]1(CN(C2=O)Cc1c(ccc(c1)C)C)C=C3
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1nccn1C)C)C
• InChI: InChI=1S/C24H28N4O3/c1-15-5-6-16(2)17(11-15)12-28-14-24-8-7-18(31-24)20(21(24)23(28)30)22(29)27(4)13-19-25-9-10-26(19)3/h5-11,18,20-21H,12-14H2,1-4H3/t18-,20?,21?,24-/m0/s1
• InChIKey: ZJTXYMOGGYZZGP-MBVLNIJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,7S)-3-[(2,5-dimethylphenyl)methyl]-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-[(2,5-dimethylphenyl)methyl]-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-(2,5-dimethylbenzyl)-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: 16.34639
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9012356
• LogD (pH = 7.4): 1.432419
• Log P: 1.4501001
• Molar Refractivity: 118.0532 cm^3
• Polarizability: 44.81352 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: 1.91
• LOG S: -3.08
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 5