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

• ChemBase ID: 774316
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: C12C(C(=O)N(Cc3cn(nc3)C)C)[C@H]3O[C@]1(CN(C2=O)CCc1ccc(cc1)C)C=C3
• Canonical SMILES: Cc1ccc(cc1)CCN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(Cc1cnn(c1)C)C
• InChI: InChI=1S/C24H28N4O3/c1-16-4-6-17(7-5-16)9-11-28-15-24-10-8-19(31-24)20(21(24)23(28)30)22(29)26(2)13-18-12-25-27(3)14-18/h4-8,10,12,14,19-21H,9,11,13,15H2,1-3H3/t19-,20?,21?,24-/m0/s1
• InChIKey: YZJPAQSGIAYMMG-YOTFRABOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.377798
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.474747
• LogD (pH = 7.4): 1.4748265
• Log P: 1.4748274
• Molar Refractivity: 129.4919 cm^3
• Polarizability: 44.884327 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.88
• LOG S: -3.03
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 6