1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one

• ChemBase ID: 377017
• Molecular Formular: C15H21F4NO2
• Molecular Mass: 323.3263528
• Monoisotopic Mass: 323.1508418
• SMILES: N1([C@@H]2C[C@H]3C[C@H](C1)C[C@@H](C2)C3)C(=O)COCC(C(F)F)(F)F
• Canonical SMILES: FC(C(COCC(=O)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)(F)F)F
• InChI: InChI=1S/C15H21F4NO2/c16-14(17)15(18,19)8-22-7-13(21)20-6-11-2-9-1-10(3-11)5-12(20)4-9/h9-12,14H,1-8H2/t9-,10+,11+,12-
• InChIKey: BSPFQTNGNAQCDZ-IWDIQUIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethan-1-one
• IUPAC Traditional name: 1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
• Synonyms: (1R*,3s,6r,8S*)-4-[(2,2,3,3-tetrafluoropropoxy)acetyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.779228
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2109435
• LogD (pH = 7.4): 2.2109435
• Log P: 2.2109435
• Molar Refractivity: 70.9903 cm^3
• Polarizability: 27.294975 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.45
• LOG S: -4.5
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4