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

• ChemBase ID: 825998
• Molecular Formular: C24H28N4O3
• Molecular Mass: 420.50412
• Monoisotopic Mass: 420.21614078
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1c(ccc(c1)C)C)C=C3)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCc1c[nH]nc1)C)C
• InChI: InChI=1S/C24H28N4O3/c1-15-4-5-16(2)18(10-15)13-28-14-24-8-6-19(31-24)20(21(24)23(28)30)22(29)27(3)9-7-17-11-25-26-12-17/h4-6,8,10-12,19-21H,7,9,13-14H2,1-3H3,(H,25,26)/t19-,20?,21?,24-/m0/s1
• InChIKey: FRRFRZNKARPECE-YOTFRABOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8644317
• LogD (pH = 7.4): 1.8645709
• Log P: 1.8645728
• Molar Refractivity: 119.3171 cm^3
• Polarizability: 44.887405 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.03
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6