1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase ID: 749848
• Molecular Formular: C13H20F4N2O2
• Molecular Mass: 312.3037128
• Monoisotopic Mass: 312.14609077
• SMILES: N1(C(=O)COCC(C(F)F)(F)F)C[C@@H]2N([C@H](CC1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)C(=O)COCC(C(F)F)(F)F
• InChI: InChI=1S/C13H20F4N2O2/c1-18-9-2-3-10(18)6-19(5-4-9)11(20)7-21-8-13(16,17)12(14)15/h9-10,12H,2-8H2,1H3/t9-,10+/m0/s1
• InChIKey: VIBOYPPIPKSXSN-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC Traditional name: 1-[(1R,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• Synonyms: (1R*,6S*)-9-methyl-3-[(2,2,3,3-tetrafluoropropoxy)acetyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.79838
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.2360682
• LogD (pH = 7.4): -0.5558988
• Log P: 0.84233165
• Molar Refractivity: 67.738 cm^3
• Polarizability: 25.908745 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.74
• LOG S: -2.96
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4