(1S,5R)-3-benzoyl-N-(2-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase ID: 822552
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 367.16960518
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Nc3c(F)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1)Nc1ccccc1F
• InChI: InChI=1S/C21H22FN3O2/c22-18-8-4-5-9-19(18)23-21(27)25-13-15-10-11-17(25)14-24(12-15)20(26)16-6-2-1-3-7-16/h1-9,15,17H,10-14H2,(H,23,27)/t15-,17+/m0/s1
• InChIKey: NJTPMQGYBOZGPX-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzoyl-N-(2-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC Traditional name: (1S,5R)-3-benzoyl-N-(2-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• Synonyms: (1S*,5R*)-3-benzoyl-N-(2-fluorophenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.408015
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9657385
• LogD (pH = 7.4): 2.9656987
• Log P: 2.9657393
• Molar Refractivity: 102.4207 cm^3
• Polarizability: 38.037323 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.68
• LOG S: -3.31
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2