1-methyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 644913
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n12c(c(c3c1c(CCC2)ccc3)CCNC(=O)c1cn(c(=O)cc1)C)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCCc1c(C)n2c3c1cccc3CCC2
• InChI: InChI=1S/C21H23N3O2/c1-14-17(18-7-3-5-15-6-4-12-24(14)20(15)18)10-11-22-21(26)16-8-9-19(25)23(2)13-16/h3,5,7-9,13H,4,6,10-12H2,1-2H3,(H,22,26)
• InChIKey: JVBUBXQIMHJAHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-(2-{2-methyl-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-2,4,6,8(12)-tetraen-3-yl}ethyl)-6-oxopyridine-3-carboxamide
• Synonyms: 1-methyl-N-[2-(2-methyl-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)ethyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.753413
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1119156
• LogD (pH = 7.4): 2.111916
• Log P: 2.111916
• Molar Refractivity: 104.0712 cm^3
• Polarizability: 39.714546 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.64
• LOG S: -5.11
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 4