(1S,5R)-6-(2,4-difluorobenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 381986
• Molecular Formular: C20H21F2N3O
• Molecular Mass: 357.3970464
• Monoisotopic Mass: 357.16526875
• SMILES: N1(C(=O)c2c(cc(cc2)F)F)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C20H21F2N3O/c21-15-5-7-18(19(22)9-15)20(26)25-11-14-4-6-17(25)13-24(10-14)12-16-3-1-2-8-23-16/h1-3,5,7-9,14,17H,4,6,10-13H2/t14-,17+/m0/s1
• InChIKey: KYDKRWRKVBIFDX-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2,4-difluorobenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2,4-difluorobenzoyl)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2,4-difluorobenzoyl)-3-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1993775
• LogD (pH = 7.4): 2.4549384
• Log P: 2.5621204
• Molar Refractivity: 95.1676 cm^3
• Polarizability: 36.00661 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.02
• LOG S: -1.38
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3