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

• ChemBase ID: 636470
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN(C(Cc1ncccc1)C)C
• Canonical SMILES: CN(C(Cc1ccccn1)C)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C22H25N3O/c1-16(13-19-9-3-4-11-23-19)24(2)15-18-14-21(26)25-12-6-8-17-7-5-10-20(18)22(17)25/h3-5,7,9-11,14,16H,6,8,12-13,15H2,1-2H3
• InChIKey: JOOVSDBYVRHSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.30407462
• LogD (pH = 7.4): 1.2848895
• Log P: 2.914896
• Molar Refractivity: 105.1409 cm^3
• Polarizability: 40.3163 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.18
• LOG S: -3.15
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5