(1S,5R)-6-(2-chloro-4-fluorobenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 594170
• Molecular Formular: C15H18ClFN2O
• Molecular Mass: 296.7676232
• Monoisotopic Mass: 296.10916911
• SMILES: N1(C(=O)c2c(cc(cc2)F)Cl)[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C15H18ClFN2O/c1-18-7-10-2-4-12(9-18)19(8-10)15(20)13-5-3-11(17)6-14(13)16/h3,5-6,10,12H,2,4,7-9H2,1H3/t10-,12+/m0/s1
• InChIKey: AIUQZVWHFLWNPM-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(2-chloro-4-fluorobenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(2-chloro-4-fluorobenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(2-chloro-4-fluorobenzoyl)-3-methyl-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.21669249
• LogD (pH = 7.4): 1.5573704
• Log P: 2.4351907
• Molar Refractivity: 77.8225 cm^3
• Polarizability: 29.55192 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.03
• LOG S: -3.1
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1