(1R,5R)-6-[2-(2-ethylphenoxy)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 490187
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C23H29N3O2/c1-2-19-7-3-4-9-22(19)28-14-13-25-15-18-10-11-20(25)17-26(16-18)23(27)21-8-5-6-12-24-21/h3-9,12,18,20H,2,10-11,13-17H2,1H3/t18-,20-/m1/s1
• InChIKey: UHPWEXQBDQOYSD-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(2-ethylphenoxy)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[2-(2-ethylphenoxy)ethyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[2-(2-ethylphenoxy)ethyl]-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0890805
• LogD (pH = 7.4): 2.8389902
• Log P: 3.4586616
• Molar Refractivity: 110.4668 cm^3
• Polarizability: 42.79062 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.07
• LOG S: -4.59
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6