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

• ChemBase ID: 656685
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1(C(=O)Cc2ccccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1)Cc1ccccc1
• InChI: InChI=1S/C21H25N3O/c25-21(12-17-4-2-1-3-5-17)24-15-19-6-7-20(24)16-23(14-19)13-18-8-10-22-11-9-18/h1-5,8-11,19-20H,6-7,12-16H2/t19-,20+/m0/s1
• InChIKey: RBZJYPJNYYQJSR-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-phenyl-1-[(1S,5R)-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-(phenylacetyl)-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.32114235
• LogD (pH = 7.4): 1.4474801
• Log P: 2.17541
• Molar Refractivity: 99.3084 cm^3
• Polarizability: 38.72598 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.13
• LOG S: -2.17
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4