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

• ChemBase ID: 583117
• Molecular Formular: C23H26N4O3
• Molecular Mass: 406.47754
• Monoisotopic Mass: 406.20049071
• SMILES: C12C(C(=O)N(Cc3ncc[nH]3)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(Cc1ncc[nH]1)C
• InChI: InChI=1S/C23H26N4O3/c1-15-3-5-16(6-4-15)8-12-27-14-23-9-7-17(30-23)19(20(23)22(27)29)21(28)26(2)13-18-24-10-11-25-18/h3-7,9-11,17,19-20H,8,12-14H2,1-2H3,(H,24,25)/t17-,19?,20?,23-/m0/s1
• InChIKey: YLACGKGPCXLYEI-AFIMQMJHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.607297
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.37127686
• LogD (pH = 7.4): 0.97694176
• Log P: 1.0016638
• Molar Refractivity: 112.8703 cm^3
• Polarizability: 43.133427 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: 1.71
• LOG S: -3.77
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 6