(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 487584
• Molecular Formular: C20H23F3N4O
• Molecular Mass: 392.4180296
• Monoisotopic Mass: 392.18239604
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H23F3N4O/c1-13-18(25-12-24-13)11-26-8-14-2-7-17(10-26)27(9-14)19(28)15-3-5-16(6-4-15)20(21,22)23/h3-6,12,14,17H,2,7-11H2,1H3,(H,24,25)/t14-,17+/m0/s1
• InChIKey: NVAYWGADJCAQKQ-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-6-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-6-[4-(trifluoromethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06636001
• LogD (pH = 7.4): 1.7253515
• Log P: 2.223667
• Molar Refractivity: 100.8114 cm^3
• Polarizability: 37.195114 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.68
• LOG S: -3.5
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4