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

• ChemBase ID: 315810
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccccc1
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)CCCOc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c26-22(21-9-4-5-12-23-21)25-16-18-10-11-19(17-25)24(15-18)13-6-14-27-20-7-2-1-3-8-20/h1-5,7-9,12,18-19H,6,10-11,13-17H2/t18-,19-/m1/s1
• InChIKey: BYRDBJPXUMECJA-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.11954
• LogD (pH = 7.4): 1.6539465
• Log P: 2.5606313
• Molar Refractivity: 105.69 cm^3
• Polarizability: 41.02548 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: 2.51
• LOG S: -4.01
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6