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

• ChemBase ID: 610466
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)c2cnccc2)C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccccc1
• Canonical SMILES: O=C(c1cccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)CCCOc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22(19-6-4-11-23-14-19)25-16-18-9-10-20(17-25)24(15-18)12-5-13-27-21-7-2-1-3-8-21/h1-4,6-8,11,14,18,20H,5,9-10,12-13,15-17H2/t18-,20-/m1/s1
• InChIKey: NUOKYBHZOOKZKO-UYAOXDASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.53856015
• LogD (pH = 7.4): 1.2364347
• Log P: 2.1747808
• Molar Refractivity: 106.062 cm^3
• Polarizability: 41.020454 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: 2.22
• LOG S: -3.76
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6