(1S,5R)-6-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 625105
• Molecular Formular: C17H18F3N5O2
• Molecular Mass: 381.3523296
• Monoisotopic Mass: 381.1412595
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1C[C@H]2C(=O)N([C@@H](C1)CC2)C)C
• Canonical SMILES: Cc1nc2cc(nn2c(c1)C(F)(F)F)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)C
• InChI: InChI=1S/C17H18F3N5O2/c1-9-5-13(17(18,19)20)25-14(21-9)6-12(22-25)16(27)24-7-10-3-4-11(8-24)23(2)15(10)26/h5-6,10-11H,3-4,7-8H2,1-2H3/t10-,11+/m0/s1
• InChIKey: OXYJEEQNENWNGD-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-6-methyl-3-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-6-methyl-3-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0237043
• LogD (pH = 7.4): 1.0237049
• Log P: 1.0237049
• Molar Refractivity: 100.2608 cm^3
• Polarizability: 32.810318 Å^3
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.72
• LOG S: -2.67
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 2