(1S,5R)-N-(2-ethylphenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 594229
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1(C(=O)Nc2c(CC)cccc2)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CCc1ccccc1NC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C
• InChI: InChI=1S/C17H25N3O/c1-3-14-6-4-5-7-16(14)18-17(21)20-11-13-8-9-15(20)12-19(2)10-13/h4-7,13,15H,3,8-12H2,1-2H3,(H,18,21)/t13-,15+/m0/s1
• InChIKey: CJCZUMLCRXTWOM-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(2-ethylphenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(2-ethylphenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-N-(2-ethylphenyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.50223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16403282
• LogD (pH = 7.4): 1.5895064
• Log P: 2.6999586
• Molar Refractivity: 86.9048 cm^3
• Polarizability: 32.910877 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -3.52
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2