(2R,3S,6R)-5-cyclobutanecarbonyl-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 553294
• Molecular Formular: C20H24F2N2O
• Molecular Mass: 346.4141664
• Monoisotopic Mass: 346.18566984
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C1CCC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1CCC1
• InChI: InChI=1S/C20H24F2N2O/c21-15-8-14(9-16(22)10-15)17-11-24(20(25)13-2-1-3-13)18-12-4-6-23(7-5-12)19(17)18/h8-10,12-13,17-19H,1-7,11H2/t17-,18-,19-/m1/s1
• InChIKey: NYUNVIVOZVGGKL-GUDVDZBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-cyclobutanecarbonyl-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-cyclobutanecarbonyl-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(cyclobutylcarbonyl)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.213783
• LogD (pH = 7.4): 2.6714203
• Log P: 2.863811
• Molar Refractivity: 91.7406 cm^3
• Polarizability: 35.276863 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.32
• LOG S: -4.56
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2