4-(2,4-dimethoxybenzoyl)-1,4-diazabicyclo[3.2.2]nonane

• ChemBase ID: 866082
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: C(=O)(N1C2CCN(CC1)CC2)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)N1CCN2CCC1CC2
• InChI: InChI=1S/C16H22N2O3/c1-20-13-3-4-14(15(11-13)21-2)16(19)18-10-9-17-7-5-12(18)6-8-17/h3-4,11-12H,5-10H2,1-2H3
• InChIKey: IJQWTGLXTODXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethoxybenzoyl)-1,4-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: 4-(2,4-dimethoxybenzoyl)-1,4-diazabicyclo[3.2.2]nonane
• Synonyms: 4-(2,4-dimethoxybenzoyl)-1,4-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5172759
• LogD (pH = 7.4): 0.22480886
• Log P: 0.8111769
• Molar Refractivity: 81.3383 cm^3
• Polarizability: 31.163784 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.56
• LOG S: -0.44
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 1