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

• ChemBase ID: 397263
• Molecular Formular: C23H26N4O4
• Molecular Mass: 422.47694
• Monoisotopic Mass: 422.19540533
• SMILES: C12C([C@H]3O[C@]1(CN(C2=O)Cc1cc(OC)ccc1)C=C3)C(=O)N(CCn1nccc1)C
• Canonical SMILES: COc1cccc(c1)CN1C[C@]23C(C1=O)C([C@@H](O3)C=C2)C(=O)N(CCn1cccn1)C
• InChI: InChI=1S/C23H26N4O4/c1-25(11-12-27-10-4-9-24-27)21(28)19-18-7-8-23(31-18)15-26(22(29)20(19)23)14-16-5-3-6-17(13-16)30-2/h3-10,13,18-20H,11-12,14-15H2,1-2H3/t18-,19?,20?,23-/m0/s1
• InChIKey: AAUXSVSTXXTWFS-VKDVSPNTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354326
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5921886
• LogD (pH = 7.4): 0.5923196
• Log P: 0.5923213
• Molar Refractivity: 125.6353 cm^3
• Polarizability: 43.898384 Å^3
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.37
• LOG S: -3.49
• Polar Surface Area: 76.9 Å^2
• Rotatable Bonds: 7