4-phenyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one

• ChemBase ID: 547809
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1)C(=O)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)CCCc1ccccc1
• InChI: InChI=1S/C23H29N3O/c27-23(10-4-8-19-6-2-1-3-7-19)26-17-21-11-12-22(26)18-25(16-21)15-20-9-5-13-24-14-20/h1-3,5-7,9,13-14,21-22H,4,8,10-12,15-18H2/t21-,22+/m0/s1
• InChIKey: HUYQLPCRRYAACB-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• IUPAC Traditional name: 4-phenyl-1-[(1S,5R)-3-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]butan-1-one
• Synonyms: (1S*,5R*)-6-(4-phenylbutanoyl)-3-(3-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.15
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 0
• Log P: 3.04

JChem

• Molar Refractivity: 108.5104 cm^3
• Polarizability: 42.417545 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6751884
• LogD (pH = 7.4): 2.4285917
• Log P: 3.0645473