4-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase ID: 374209
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H27N3O3/c1-27-15-20(26)23-9-4-8-22(11-12-23)14-17-13-19(25)24-10-3-6-16-5-2-7-18(17)21(16)24/h2,5,7,13H,3-4,6,8-12,14-15H2,1H3
• InChIKey: LHZSHHQYRQWNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC Traditional name: 4-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• Synonyms: 7-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.82484
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4306448
• LogD (pH = 7.4): 0.23526362
• Log P: 0.63288766
• Molar Refractivity: 105.7293 cm^3
• Polarizability: 40.21693 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.05
• LOG S: -3.64
• Polar Surface Area: 54.78 Å^2
• Rotatable Bonds: 4