5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase ID: 450474
• Molecular Formular: C19H23F3N4O
• Molecular Mass: 380.4073296
• Monoisotopic Mass: 380.18239604
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1C[C@@H]3N(C[C@H](C1)CC3)CCC)c2)C(F)(F)F
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C19H23F3N4O/c1-2-7-25-9-12-3-5-14(25)11-26(10-12)17(27)13-4-6-15-16(8-13)24-18(23-15)19(20,21)22/h4,6,8,12,14H,2-3,5,7,9-11H2,1H3,(H,23,24)/t12-,14-/m1/s1
• InChIKey: UAXNLSXWCPALNH-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole
• Synonyms: 5-{[(1R*,5R*)-6-propyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2-(trifluoromethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.466122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0028906611
• LogD (pH = 7.4): 1.6495839
• Log P: 2.514285
• Molar Refractivity: 96.4353 cm^3
• Polarizability: 36.975536 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: 2.39
• LOG S: -4.01
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4