(1S,5R)-6-(4-ethoxybenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 728948
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1(C(=O)c2ccc(cc2)OCC)[C@H]2CN(C(=O)c3cnccc3)C[C@@H](C1)CC2
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cccnc1
• InChI: InChI=1S/C22H25N3O3/c1-2-28-20-9-6-17(7-10-20)22(27)25-14-16-5-8-19(25)15-24(13-16)21(26)18-4-3-11-23-12-18/h3-4,6-7,9-12,16,19H,2,5,8,13-15H2,1H3/t16-,19+/m0/s1
• InChIKey: OVKIFDOABWSDKN-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(4-ethoxybenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(4-ethoxybenzoyl)-3-(pyridine-3-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(4-ethoxybenzoyl)-3-(3-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7460383
• LogD (pH = 7.4): 1.7509145
• Log P: 1.750977
• Molar Refractivity: 106.7979 cm^3
• Polarizability: 40.489452 Å^3
• Polar Surface Area: 62.74 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: 1.14
• LOG S: -2.94
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 4