(1R,5R)-6-(cyclopropylmethyl)-N-[2-(trifluoromethyl)phenyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 697775
• Molecular Formular: C19H24F3N3O
• Molecular Mass: 367.4085696
• Monoisotopic Mass: 367.18714706
• SMILES: N1(C(=O)Nc2c(C(F)(F)F)cccc2)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O/c20-19(21,22)16-3-1-2-4-17(16)23-18(26)25-11-14-7-8-15(12-25)24(10-14)9-13-5-6-13/h1-4,13-15H,5-12H2,(H,23,26)/t14-,15-/m1/s1
• InChIKey: OXBVSYMEGQRNAM-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.146046
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12679781
• LogD (pH = 7.4): 1.6382669
• Log P: 3.4003942
• Molar Refractivity: 95.1783 cm^3
• Polarizability: 35.14361 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.69
• LOG S: -5.03
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4