1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 491206
• Molecular Formular: C23H29N3O
• Molecular Mass: 363.49586
• Monoisotopic Mass: 363.23106256
• SMILES: N1(C(=O)Cc2cnccc2)[C@H]2CN(C[C@@H](C1)CC2)CCCc1ccccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)CCCc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C23H29N3O/c27-23(14-20-8-4-12-24-15-20)26-17-21-10-11-22(26)18-25(16-21)13-5-9-19-6-2-1-3-7-19/h1-4,6-8,12,15,21-22H,5,9-11,13-14,16-18H2/t21-,22+/m0/s1
• InChIKey: BRPXZOWQUMDAMT-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-(3-phenylpropyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: (1S*,5R*)-3-(3-phenylpropyl)-6-(pyridin-3-ylacetyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3808379
• LogD (pH = 7.4): 1.2690303
• Log P: 2.90864
• Molar Refractivity: 108.6644 cm^3
• Polarizability: 42.340904 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -3.24
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 6