2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 340631
• Molecular Formular: C18H24F3N5O
• Molecular Mass: 383.4112696
• Monoisotopic Mass: 383.19329507
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(C(=O)CN2[C@@H]3C[C@H](C2)CC3)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)C(=O)CN1C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H24F3N5O/c1-12-8-15(18(19,20)21)23-17(22-12)25-6-4-24(5-7-25)16(27)11-26-10-13-2-3-14(26)9-13/h8,13-14H,2-7,9-11H2,1H3/t13-,14+/m1/s1
• InChIKey: OIJOTSAFNBCXEL-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-1-{4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}ethanone
• Synonyms: (1S*,4R*)-2-(2-{4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-2-oxoethyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.71022594
• LogD (pH = 7.4): 1.0645739
• Log P: 1.9987198
• Molar Refractivity: 95.5926 cm^3
• Polarizability: 35.25013 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -4.47
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4