(1S,5R)-6-(3-phenoxypropyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 751272
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: N1(C[C@@H]2N(C[C@H](C1)CC2)CCCOc1ccccc1)Cc1ncccc1
• Canonical SMILES: c1ccc(cc1)OCCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C22H29N3O/c1-2-8-22(9-3-1)26-14-6-13-25-16-19-10-11-21(25)18-24(15-19)17-20-7-4-5-12-23-20/h1-5,7-9,12,19,21H,6,10-11,13-18H2/t19-,21+/m0/s1
• InChIKey: ZODAOQBINDJDAU-PZJWPPBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(3-phenoxypropyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(3-phenoxypropyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(3-phenoxypropyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.41911855
• LogD (pH = 7.4): 1.1190059
• Log P: 2.899657
• Molar Refractivity: 105.2107 cm^3
• Polarizability: 41.583935 Å^3
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.84
• LOG S: -1.88
• Polar Surface Area: 28.6 Å^2
• Rotatable Bonds: 7