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

• ChemBase ID: 548854
• Molecular Formular: C21H23F2N3O
• Molecular Mass: 371.4236264
• Monoisotopic Mass: 371.18091881
• SMILES: N1(C(=O)Cc2c(c(F)ccc2)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1)Cc1cccc(c1F)F
• InChI: InChI=1S/C21H23F2N3O/c22-19-5-1-4-17(21(19)23)9-20(27)26-13-16-6-7-18(26)14-25(12-16)11-15-3-2-8-24-10-15/h1-5,8,10,16,18H,6-7,9,11-14H2/t16-,18+/m0/s1
• InChIKey: MJIINAUPPHBRDX-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.11357501
• LogD (pH = 7.4): 1.8594822
• Log P: 2.460814
• Molar Refractivity: 99.7412 cm^3
• Polarizability: 38.04485 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: 2.14
• LOG S: -2.44
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 4